Warshel, Arieh

Publication with MATCHING institution:

Warshel A, Florián J, Strajbl M, Villà J (2001) Circe effect versus enzyme preorganization: what can be learned from the
structure of the most proficient enzyme? ChemBioChem. [IF=0.691, Cited=18, 11828433].
Warshel A (2014) Multiscale modeling of biological functions: from enzymes to molecular machines (Nobel Lecture).
Angewandte Chemie - International Edition. [IF=2.456, Cited=52, 25060243].
Astumian RD, Mukherjee S, Warshel A (2016) The Physics and Physical Chemistry of Molecular Machines. ChemPhysChem.
[IF=0.755, Cited=70, 27149926].
Warshel A, Dryga A (2011) Simulating electrostatic energies in proteins: perspectives and some recent studies of pKas,
redox, and other crucial functional properties. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=19, 21910139].
Vicatos S, Rychkova A, Mukherjee S, Warshel A (2014) An effective coarse-grained model for biological simulations:
recent refinements and validations. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=33, 25050439].
Schopf P, Warshel A (2014) Validating computer simulations of enantioselective catalysis; reproducing the large steric
and entropic contributions in Candida Antarctica lipase B. Proteins: Structure, Function and Bioinformatics. [IF=0.897,
Cited=6, 24403025].
Lameira J, Bora RP, Chu ZT, Warshel A (2015) Methyltransferases do not work by compression, cratic, or desolvation
effects, but by electrostatic preorganization. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=33, 25388538].
Vorobyov I, Kim I, Chu ZT, Warshel A (2015) Refining the treatment of membrane proteins by coarse-grained models.
Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=29, 26531155].
Yoon H, Warshel A (2016) The control of the discrimination between dNTP and rNTP in DNA and RNA polymerase. Proteins:
Structure, Function and Bioinformatics. [IF=0.897, Cited=4, 27480935].
Matute RA, Yoon H, Warshel A (2016) Exploring the mechanism of DNA polymerases by analyzing the effect of mutations of
active site acidic groups in Polymerase β. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=6, 27488241].
Yoon H, Warshel A (2017) Simulating the fidelity and the three Mg mechanism of pol η and clarifying the validity of
transition state theory in enzyme catalysis. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=14, 28383109].
Jindal G, Warshel A (2017) Misunderstanding the preorganization concept can lead to confusions about the origin of
enzyme catalysis. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=13, 28905418].
Alhadeff R, Warshel A (2019) A free-energy landscape for the glucagon-like peptide 1 receptor GLP1R. Proteins:
Structure, Function and Bioinformatics. [IF=0.897, Cited=8, 31294890].
Zhao LN, Mondal D, Warshel A (2019) Exploring alternative catalytic mechanisms of the Cas9 HNH domain. Proteins:
Structure, Function and Bioinformatics. [IF=0.897, Cited=7, 31390092].
Halder R, Warshel A (2023) Energetic and structural insights behind calcium induced conformational transition in
calmodulin. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=0, 37915244].
An K, Yang X, Luo M, ..., Bai C (2024) Mechanistic study of the transmission pattern of the SARS-CoV-2 omicron variant.
Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=1, 38183172].
Mukherjee S, Warshel A (2017) The F_OF₁ ATP synthase: from atomistic three-dimensional structure to
the rotary-chemical function. Photosynthesis Research. [IF=1.012, Cited=13, 28674936].
Warshel A, Sussman F, Hwang JK (1988) Evaluation of catalytic free energies in genetically modified proteins. Journal of
Molecular Biology. [IF=1.281, Cited=65, 3047396].
Kim I, Warshel A (2015) Equilibrium fluctuation relations for voltage coupling in membrane proteins. None. [IF=None,
Cited=1, 26290960].
Warshel A, Sharma PK, Kato M, Parson WW (2006) Modeling electrostatic effects in proteins. None. [IF=None, Cited=231, 17049320].
Frushicheva MP, Mills MJL, Schopf P, ..., Warshel A (2014) Computer aided enzyme design and catalytic concepts. Current
Opinion in Chemical Biology. [IF=1.51, Cited=31, 24814389].
Wang J, Liang B, Chen Y, ..., Xu Y (2021) A new class of α-ketoamide derivatives with potent anticancer and anti-SARS-
CoV-2 activities. European Journal of Medicinal Chemistry. [IF=1.568, Cited=8, 33639344].
Warshel A, Papazyan A (1998) Electrostatic effects in macromolecules: fundamental concepts and practical modeling.
Current Opinion in Structural Biology. [IF=1.4, Cited=139, 9631295].
Mukherjee S, Bora RP, Warshel A (2015) Torque, chemistry and efficiency in molecular motors: a study of the rotary-
chemical coupling in F1-ATPase. Quarterly Reviews of Biophysics. [IF=1.372, Cited=14, 26537397].
Warshel A, Parson WW (2001) Dynamics of biochemical and biophysical reactions: insight from computer simulations.
Quarterly Reviews of Biophysics. [IF=1.372, Cited=89, 11852595].
Mondal D, Warshel A (2020) Exploring the Mechanism of Covalent Inhibition: Simulating the Binding Free Energy of
α-Ketoamide Inhibitors of the Main Protease of SARS-CoV-2. Biochemistry. [IF=0.753, Cited=23, 33205654].
Bai C, Warshel A (2020) Critical Differences between the Binding Features of the Spike Proteins of SARS-CoV-2 and SARS-
CoV. Journal of Physical Chemistry B. [IF=0.893, Cited=28, 32551652].
Saha A, Oanca G, Mondal D, Warshel A (2020) Exploring the Proteolysis Mechanism of the Proteasomes. Journal of Physical
Chemistry B. [IF=0.893, Cited=3, 32498514].
Oanca G, Asadi M, Saha A, ..., Warshel A (2020) Exploring the Catalytic Reaction of Cysteine Proteases. Journal of
Physical Chemistry B. [IF=0.893, Cited=11, 33264018].
Kim I, Warshel A (2016) A Microscopic Capacitor Model of Voltage Coupling in Membrane Proteins: Gating Charge
Fluctuations in Ci-VSD. Journal of Physical Chemistry B. [IF=0.893, Cited=4, 26716721].
Lameira J, Kupchencko I, Warshel A (2016) Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions. Journal of
Physical Chemistry B. [IF=0.893, Cited=5, 26866994].
Jindal G, Warshel A (2016) Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM
Region. Journal of Physical Chemistry B. [IF=0.893, Cited=36, 27552257].
Alhadeff R, Warshel A (2016) Simulating the Function of the MjNhaP1 Transporter. Journal of Physical Chemistry B.
[IF=0.893, Cited=3, 27654405].
Roy S, Schopf P, Warshel A (2017) Origin of the Non-Arrhenius Behavior of the Rates of Enzymatic Reactions. Journal of
Physical Chemistry B. [IF=0.893, Cited=7, 28613876].
Jindal G, Mondal D, Warshel A (2017) Exploring the Drug Resistance of HCV Protease. Journal of Physical Chemistry B.
[IF=0.893, Cited=6, 28635289].
Yoon H, Kolev V, Warshel A (2017) Validating the Water Flooding Approach by Comparing It to Grand Canonical Monte Carlo
Simulations. Journal of Physical Chemistry B. [IF=0.893, Cited=6, 28911225].
Lee M, Kolev V, Warshel A (2017) Validating a Coarse-Grained Voltage Activation Model by Comparing Its Performance to
the Results of Monte Carlo Simulations. Journal of Physical Chemistry B. [IF=0.893, Cited=10, 29156125].
Mondal D, Florian J, Warshel A (2019) Exploring the Effectiveness of Binding Free Energy Calculations. Journal of
Physical Chemistry B. [IF=0.893, Cited=4, 31560539].
Mondal D, Kolev V, Warshel A (2020) Combinatorial Approach for Exploring Conformational Space and Activation Barriers in
Computer-Aided Enzyme Design. ACS Catalysis. [IF=2.134, Cited=6, 34178420].
Nandi A, Zhang A, Arad E, ..., Warshel A (2024) Assessing the Catalytic Role of Native Glucagon Amyloid Fibrils. ACS
Catalysis. [IF=2.134, Cited=0, 39070231].
Jindal G, Ramachandran B, Bora RP, Warshel A (2017) Exploring the Development of Ground-State Destabilization and
Transition-State Stabilization in Two Directed Evolution Paths of Kemp Eliminases. ACS Catalysis. [IF=2.134, Cited=15, 29082065].
Yoon H, Zhao LN, Warshel A (2018) Exploring the Catalytic Mechanism of Cas9 Using Information Inferred from Endonuclease
VII. ACS Catalysis. [IF=2.134, Cited=10, 34046245].
Warshel A (2002) Molecular dynamics simulations of biological reactions. Accounts of Chemical Research. [IF=3.533,
Cited=58, 12069623].
Glennon TM, Villà J, Warshel A (2000) How does GAP catalyze the GTPase reaction of Ras? A computer simulation study.
Biochemistry. [IF=0.753, Cited=88, 10933780].
Warshel A, Strajbl M, Villà J, Florián J (2000) Remarkable rate enhancement of orotidine 5'-monophosphate decarboxylase
is due to transition-state stabilization rather than to ground-state destabilization. Biochemistry. [IF=0.753,
Cited=56, 11101287].
Warshel A, Naray-Szabo G, Sussman F, Hwang JK (1989) How do serine proteases really work? Biochemistry. [IF=0.753,
Cited=169, 2665806].
Sharma PK, Xiang Y, Kato M, Warshel A (2005) What are the roles of substrate-assisted catalysis and proximity effects in
peptide bond formation by the ribosome? Biochemistry. [IF=0.753, Cited=59, 16114867].
Xiang Y, Oelschlaeger P, Florián J, ..., Warshel A (2006) Simulating the effect of DNA polymerase mutations on
transition-state energetics and fidelity: evaluating amino acid group contribution and allosteric coupling for ionized
residues in human pol beta. Biochemistry. [IF=0.753, Cited=36, 16752894].
Sucato CA, Upton TG, Kashemirov BA, ..., Goodman MF (2007) Modifying the beta,gamma leaving-group bridging oxygen alters
nucleotide incorporation efficiency, fidelity, and the catalytic mechanism of DNA polymerase beta. Biochemistry.
[IF=0.753, Cited=69, 17209556].
Warshel A, Sharma PK, Chu ZT, Aqvist J (2007) Electrostatic contributions to binding of transition state analogues can
be very different from the corresponding contributions to catalysis: phenolates binding to the oxyanion hole of
ketosteroid isomerase. Biochemistry. [IF=0.753, Cited=40, 17279612].
Frushicheva MP, Cao J, Warshel A (2011) Challenges and advances in validating enzyme design proposals: the case of kemp
eliminase catalysis. Biochemistry. [IF=0.753, Cited=36, 21443179].
Liu H, Warshel A (2007) The catalytic effect of dihydrofolate reductase and its mutants is determined by reorganization
energies. Biochemistry. [IF=0.753, Cited=54, 17469852].
Sucato CA, Upton TG, Kashemirov BA, ..., Goodman MF (2007) DNA polymerase beta fidelity: halomethylene-modified leaving
groups in pre-steady-state kinetic analysis reveal differences at the chemical transition state. Biochemistry.
[IF=0.753, Cited=59, 18161950].
Roca M, Liu H, Messer B, Warshel A (2007) On the relationship between thermal stability and catalytic power of enzymes.
Biochemistry. [IF=0.753, Cited=53, 18052079].
Rosta E, Kamerlin SCL, Warshel A (2008) On the interpretation of the observed linear free energy relationship in
phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution. Biochemistry.
[IF=0.753, Cited=68, 18307312].
Roca M, Vardi-Kilshtain A, Warshel A (2009) Toward accurate screening in computer-aided enzyme design. Biochemistry.
[IF=0.753, Cited=34, 19161327].
Kamerlin SCL, McKenna CE, Goodman MF, Warshel A (2009) A computational study of the hydrolysis of dGTP analogues with
halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases. Biochemistry.
[IF=0.753, Cited=14, 19391628].
Schweins T, Geyer M, Kalbitzer HR, ..., Warshel A (1996) Linear free energy relationships in the intrinsic and GTPase
activating protein-stimulated guanosine 5'-triphosphate hydrolysis of p21ras. Biochemistry. [IF=0.753, Cited=35, 8916907].
Schweins T, Warshel A (1996) Mechanistic analysis of the observed linear free energy relationships in p21ras and related
systems. Biochemistry. [IF=0.753, Cited=38, 8916908].
Fuxreiter M, Warshel A, Osman R (1999) Role of active site residues in the glycosylase step of T4 endonuclease V.
Computer simulation studies on ionization states. Biochemistry. [IF=0.753, Cited=9, 10423235].
Olsson MHM, Parson WW, Warshel A (2006) Dynamical contributions to enzyme catalysis: critical tests of a popular
hypothesis. Chemical Reviews. [IF=11.712, Cited=150, 16683752].
Warshel A, Sharma PK, Kato M, ..., Olsson MHM (2006) Electrostatic basis for enzyme catalysis. Chemical Reviews.
[IF=11.712, Cited=515, 16895325].
Rosta E, Warshel A (2012) On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-
Diagonal Coupling Elements in S(N)2 Reactions. Journal of Chemical Theory and Computation. [IF=1.512, Cited=10, 23329895].
Warshel A, Kato M, Pisliakov AV (2007) Polarizable Force Fields: History, Test Cases, and Prospects. Journal of
Chemical Theory and Computation. [IF=1.512, Cited=99, 26636199].
Shurki A, Strajbl M, Villà J, Warshel A (2002) How much do enzymes really gain by restraining their reacting fragments?
Journal of the American Chemical Society. [IF=2.573, Cited=46, 11942849].
Olsson MHM, Hong G, Warshel A (2003) Frozen density functional free energy simulations of redox proteins: computational
studies of the reduction potential of plastocyanin and rusticyanin. Journal of the American Chemical Society. [IF=2.573,
Cited=104, 12708852].
Florián J, Goodman MF, Warshel A (2003) Computer simulation of the chemical catalysis of DNA polymerases: discriminating
between alternative nucleotide insertion mechanisms for T7 DNA polymerase. Journal of the American Chemical Society.
[IF=2.573, Cited=67, 12837086].
Strajbl M, Shurki A, Kato M, Warshel A (2003) Apparent NAC effect in chorismate mutase reflects electrostatic transition
state stabilization. Journal of the American Chemical Society. [IF=2.573, Cited=58, 12926945].
Olsson MHM, Siegbahn PEM, Warshel A (2004) Simulations of the large kinetic isotope effect and the temperature
dependence of the hydrogen atom transfer in lipoxygenase. Journal of the American Chemical Society. [IF=2.573,
Cited=64, 14995199].
Olsson MHM, Warshel A (2004) Solute solvent dynamics and energetics in enzyme catalysis: the S(N)2 reaction of
dehalogenase as a general benchmark. Journal of the American Chemical Society. [IF=2.573, Cited=46, 15548014].
Klähn M, Rosta E, Warshel A (2006) On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and
proteins. Journal of the American Chemical Society. [IF=2.573, Cited=93, 17117884].
Bai C, Wang J, Mondal D, ..., Warshel A (2021) Exploring the Activation Process of the β2AR-G_s Complex.
Journal of the American Chemical Society. [IF=2.573, Cited=11, 34255502].
Bai C, Wang J, Chen G, ..., Warshel A (2021) Predicting Mutational Effects on Receptor Binding of the Spike Protein of
SARS-CoV-2 Variants. Journal of the American Chemical Society. [IF=2.573, Cited=33, 34648291].
Asadi M, Oanca G, Warshel A (2022) Effect of Environmental Factors on the Catalytic Activity of Intramembrane Serine
Protease. Journal of the American Chemical Society. [IF=2.573, Cited=1, 35023734].
Zhou J, Saha A, Huang Z, Warshel A (2022) Fast and Effective Prediction of the Absolute Binding Free Energies of
Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S Proteasome. Journal of the American Chemical Society. [IF=2.573,
Cited=5, 35436404].
Asadi M, Xie WJ, Warshel A (2022) Exploring the Role of Chemical Reactions in the Selectivity of Tyrosine Kinase
Inhibitors. Journal of the American Chemical Society. [IF=2.573, Cited=0, 36044733].
Asadi M, Warshel A (2022) Analyzing the Reaction of Orotidine 5'-Phosphate Decarboxylase as a Way to Examine Some Key
Catalytic Proposals. Journal of the American Chemical Society. [IF=2.573, Cited=5, 36579957].
Zhang Y, Wu K, Li Y, ..., Bai C (2024) Predicting Mutational Effects on Ca²⁺-Activated Chloride Conduction of
TMEM16A Based on a Simulation Study. Journal of the American Chemical Society. [IF=2.573, Cited=0, 38319142].
Sang X, Wang J, Zhou J, ..., Huang Z (2023) A Chemical Strategy for the Degradation of the Main Protease of SARS-CoV-2
in Cells. Journal of the American Chemical Society. [IF=2.573, Cited=1, 38064654].
Nandi A, Zhang A, Chu ZT, ..., Warshel A (2024) Exploring the Light-Emitting Agents in Renilla Luciferases by an
Effective QM/MM Approach. Journal of the American Chemical Society. [IF=2.573, Cited=0, 38718165].
Kamerlin SCL, Chu ZT, Warshel A (2010) On catalytic preorganization in oxyanion holes: highlighting the problems with
the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models. Journal of Organic
Chemistry. [IF=0.885, Cited=20, 20825150].
Kamerlin SCL, Williams NH, Warshel A (2008) Dineopentyl phosphate hydrolysis: evidence for stepwise water attack.
Journal of Organic Chemistry. [IF=0.885, Cited=23, 18729515].
Braun-Sand S, Burykin A, Chu ZT, Warshel A (2005) Realistic simulations of proton transport along the gramicidin
channel: demonstrating the importance of solvation effects. Journal of Physical Chemistry B. [IF=0.893, Cited=27, 16851050].
Klähn M, Braun-Sand S, Rosta E, Warshel A (2005) On possible pitfalls in ab initio quantum mechanics/molecular mechanics
minimization approaches for studies of enzymatic reactions. Journal of Physical Chemistry B. [IF=0.893, Cited=67, 16852982].
Kato M, Warshel A (2005) Through the channel and around the channel: Validating and comparing microscopic approaches for
the evaluation of free energy profiles for ion penetration through ion channels. Journal of Physical Chemistry B.
[IF=0.893, Cited=17, 16853521].
Rosta E, Klähn M, Warshel A (2006) Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic
reactions. Journal of Physical Chemistry B. [IF=0.893, Cited=78, 16471904].
Kato M, Warshel A (2006) Using a charging coordinate in studies of ionization induced partial unfolding. Journal of
Physical Chemistry B. [IF=0.893, Cited=36, 16771433].
Hong G, Rosta E, Warshel A (2006) Using the constrained DFT approach in generating diabatic surfaces and off diagonal
empirical valence bond terms for modeling reactions in condensed phases. Journal of Physical Chemistry B. [IF=0.893,
Cited=44, 17004821].
Liu H, Warshel A (2007) Origin of the temperature dependence of isotope effects in enzymatic reactions: the case of
dihydrofolate reductase. Journal of Physical Chemistry B. [IF=0.893, Cited=72, 17571875].
Mavri J, Liu H, Olsson MHM, Warshel A (2007) Simulation of tunneling in enzyme catalysis by combining a biased
propagation approach and the quantum classical path method: application to lipoxygenase. Journal of Physical Chemistry
B. [IF=0.893, Cited=15, 18069813].
Xiang Y, Warshel A (2008) Quantifying free energy profiles of proton transfer reactions in solution and proteins by
using a diabatic FDFT mapping. Journal of Physical Chemistry B. [IF=0.893, Cited=25, 18166038].
Dryga A, Warshel A (2010) Renormalizing SMD: the renormalization approach and its use in long time simulations and
accelerated PMF calculations of macromolecules. Journal of Physical Chemistry B. [IF=0.893, Cited=18, 20836533].
Plotnikov NV, Kamerlin SCL, Warshel A (2011) Paradynamics: an effective and reliable model for ab initio QM/MM free-
energy calculations and related tasks. Journal of Physical Chemistry B. [IF=0.893, Cited=55, 21618985].
Plotnikov NV, Warshel A (2012) Exploring, refining, and validating the paradynamics QM/MM sampling. Journal of Physical
Chemistry B. [IF=0.893, Cited=22, 22853800].
Frushicheva MP, Mukherjee S, Warshel A (2012) Electrostatic origin of the catalytic effect of a supramolecular host
catalyst. Journal of Physical Chemistry B. [IF=0.893, Cited=11, 23088306].
Prasad BR, Plotnikov NV, Warshel A (2012) Addressing open questions about phosphate hydrolysis pathways by careful free
energy mapping. Journal of Physical Chemistry B. [IF=0.893, Cited=23, 23198768].
Plotnikov NV, Prasad BR, Chakrabarty S, ..., Warshel A (2013) Quantifying the mechanism of phosphate monoester
hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces. Journal of Physical
Chemistry B. [IF=0.893, Cited=22, 23601038].
Rychkova A, Warshel A (2013) On the nature of the apparent free energy of inserting amino acids into membrane through
the translocon. Journal of Physical Chemistry B. [IF=0.893, Cited=3, 24087983].
Singh MK, Chu ZT, Warshel A (2014) Simulating the catalytic effect of a designed mononuclear zinc metalloenzyme that
catalyzes the hydrolysis of phosphate triesters. Journal of Physical Chemistry B. [IF=0.893, Cited=4, 25233046].
Bora RP, Mills MJL, Frushicheva MP, Warshel A (2015) On the challenge of exploring the evolutionary trajectory from
phosphotriesterase to arylesterase using computer simulations. Journal of Physical Chemistry B. [IF=0.893, Cited=9, 25620270].
Rosta E, Haranczyk M, Chu ZT, Warshel A (2008) Accelerating QM/MM free energy calculations: representing the
surroundings by an updated mean charge distribution. Journal of Physical Chemistry B. [IF=0.893, Cited=26, 18412414].
Kamerlin SCL, Haranczyk M, Warshel A (2009) Progress in ab initio QM/MM free-energy simulations of electrostatic
energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies. Journal of Physical
Chemistry B. [IF=0.893, Cited=135, 19055405].
Singh N, Warshel A (2009) Toward accurate microscopic calculation of solvation entropies: extending the restraint
release approach to studies of solvation effects. Journal of Physical Chemistry B. [IF=0.893, Cited=8, 19402609].
Kamerlin SCL, Cao J, Rosta E, Warshel A (2009) On unjustifiably misrepresenting the EVB approach while simultaneously
adopting it. Journal of Physical Chemistry B. [IF=0.893, Cited=17, 19606825].
Kamerlin SCL, Warshel A (2009) On the energetics of ATP hydrolysis in solution. Journal of Physical Chemistry B.
[IF=0.893, Cited=14, 19888735].
Bai C, Asadi M, Warshel A (2020) The catalytic dwell in ATPases is not crucial for movement against applied torque.
Nature Chemistry. [IF=3.667, Cited=11, 32958886].
Kamerlin SCL, Warshel A (2010) The EVB as a quantitative tool for formulating simulations and analyzing biological and
chemical reactions. Faraday Discussions. [IF=0.75, Cited=39, 25285029].
Warshel A, Hwang JK, Aqvist J (1992) Computer simulations of enzymatic reactions: examination of linear free-energy
relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase. None.
[IF=None, Cited=9, 1337846].
Warshel A, Bora RP (2016) Perspective: Defining and quantifying the role of dynamics in enzyme catalysis. Journal of
Chemical Physics. [IF=1.184, Cited=73, 27179464].
Florián J, Goodman MF, Warshel A (2005) Computer simulations of protein functions: searching for the molecular origin of
the replication fidelity of DNA polymerases. Proceedings of the National Academy of Sciences of the United States of
America. [IF=2.765, Cited=51, 15863620].
Warshel A (2005) Inverting the selectivity of aquaporin 6: gating versus direct electrostatic interaction. Proceedings
of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=0, 15684047].
Olsson MHM, Warshel A (2006) Monte Carlo simulations of proton pumps: on the working principles of the biological valve
that controls proton pumping in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United
States of America. [IF=2.765, Cited=52, 16614069].
Sharma PK, Chu ZT, Olsson MHM, Warshel A (2007) A new paradigm for electrostatic catalysis of radical reactions in
vitamin B12 enzymes. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765,
Cited=40, 17517615].
Pisliakov AV, Sharma PK, Chu ZT, ..., Warshel A (2008) Electrostatic basis for the unidirectionality of the primary
proton transfer in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of
America. [IF=2.765, Cited=51, 18509049].
Roca M, Messer B, Hilvert D, Warshel A (2008) On the relationship between folding and chemical landscapes in enzyme
catalysis. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=37, 18779576].
Pisliakov AV, Cao J, Kamerlin SCL, Warshel A (2009) Enzyme millisecond conformational dynamics do not catalyze the
chemical step. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=119, 19805169].
Kamerlin SCL, Sharma PK, Chu ZT, Warshel A (2010) Ketosteroid isomerase provides further support for the idea that
enzymes work by electrostatic preorganization. Proceedings of the National Academy of Sciences of the United States of
America. [IF=2.765, Cited=44, 20150513].
Frushicheva MP, Cao J, Chu ZT, Warshel A (2010) Exploring challenges in rational enzyme design by simulating the
catalysis in artificial kemp eliminase. Proceedings of the National Academy of Sciences of the United States of America.
[IF=2.765, Cited=58, 20829491].
Rychkova A, Vicatos S, Warshel A (2010) On the energetics of translocon-assisted insertion of charged transmembrane
helices into membranes. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765,
Cited=35, 20876127].
Adamczyk AJ, Warshel A (2011) Converting structural information into an allosteric-energy-based picture for elongation
factor Tu activation by the ribosome. Proceedings of the National Academy of Sciences of the United States of America.
[IF=2.765, Cited=46, 21617092].
Adamczyk AJ, Cao J, Kamerlin SCL, Warshel A (2011) Catalysis by dihydrofolate reductase and other enzymes arises from
electrostatic preorganization, not conformational motions. Proceedings of the National Academy of Sciences of the United
States of America. [IF=2.765, Cited=104, 21831831].
Mukherjee S, Warshel A (2011) Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of
F1-ATPase. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=61, 22143769].
Dryga A, Chakrabarty S, Vicatos S, Warshel A (2012) Realistic simulation of the activation of voltage-gated ion
channels. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=20, 22331900].
Mukherjee S, Warshel A (2012) Realistic simulations of the coupling between the protomotive force and the mechanical
rotation of the F0-ATPase. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765,
Cited=29, 22927379].
Rychkova A, Warshel A (2012) Exploring the nature of the translocon-assisted protein insertion. Proceedings of the
National Academy of Sciences of the United States of America. [IF=2.765, Cited=18, 23269832].
Rychkova A, Mukherjee S, Bora RP, Warshel A (2013) Simulating the pulling of stalled elongated peptide from the ribosome
by the translocon. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765,
Cited=12, 23729811].
Mukherjee S, Warshel A (2013) Electrostatic origin of the unidirectionality of walking myosin V motors. Proceedings of
the National Academy of Sciences of the United States of America. [IF=2.765, Cited=13, 24106304].
B RP, Plotnikov NV, Lameira J, Warshel A (2013) Quantitative exploration of the molecular origin of the activation of
GTPase. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=36, 24282301].
Kim I, Warshel A (2014) Coarse-grained simulations of the gating current in the voltage-activated Kv1.2 channel.
Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=17, 24464485].
Mukherjee S, Warshel A (2014) Response to Vilfan: Constructing structure-based free energy surfaces is the key to
understand myosin V unidirectionality. Proceedings of the National Academy of Sciences of the United States of America.
[IF=2.765, Cited=1, 24967456].
Kim I, Chakrabarty S, Brzezinski P, Warshel A (2014) Modeling gating charge and voltage changes in response to charge
separation in membrane proteins. Proceedings of the National Academy of Sciences of the United States of America.
[IF=2.765, Cited=7, 25049404].
Mukherjee S, Warshel A (2015) Dissecting the role of the γ-subunit in the rotary-chemical coupling and torque generation
of F1-ATPase. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=33, 25730883].
Schopf P, Mills MJL, Warshel A (2015) The entropic contributions in vitamin B12 enzymes still reflect the electrostatic
paradigm. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=12, 25805820].
Alhadeff R, Warshel A (2015) Simulating the function of sodium/proton antiporters. Proceedings of the National Academy
of Sciences of the United States of America. [IF=2.765, Cited=12, 26392528].
Mukherjee S, Warshel A (2015) Brønsted slopes based on single-molecule imaging data help to unveil the chemically
coupled rotation in F1-ATPase. Proceedings of the National Academy of Sciences of the United States of America.
[IF=2.765, Cited=5, 26518510].
Kim I, Warshel A (2016) Analyzing the electrogenicity of cytochrome c oxidase. Proceedings of the National Academy of
Sciences of the United States of America. [IF=2.765, Cited=4, 27357681].
Mukherjee S, Alhadeff R, Warshel A (2017) Simulating the dynamics of the mechanochemical cycle of myosin-V. Proceedings
of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=13, 28193897].
Alhadeff R, Warshel A (2017) Reexamining the origin of the directionality of myosin V. Proceedings of the National
Academy of Sciences of the United States of America. [IF=2.765, Cited=10, 28894003].
Mondal D, Warshel A (2018) EF-Tu and EF-G are activated by allosteric effects. Proceedings of the National Academy of
Sciences of the United States of America. [IF=2.765, Cited=9, 29531062].
Jindal G, Slanska K, Kolev V, ..., Warshel A (2018) Exploring the challenges of computational enzyme design by
rebuilding the active site of a dehalogenase. Proceedings of the National Academy of Sciences of the United States of
America. [IF=2.765, Cited=13, 30587585].
Lee M, Bai C, Feliks M, ..., Warshel A (2018) On the control of the proton current in the voltage-gated proton channel
Hv1. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=16, 30254162].
Alhadeff R, Vorobyov I, Yoon HW, Warshel A (2018) Exploring the free-energy landscape of GPCR activation. Proceedings of
the National Academy of Sciences of the United States of America. [IF=2.765, Cited=25, 30257944].
Bai C, Warshel A (2019) Revisiting the protomotive vectorial motion of F₀-ATPase. Proceedings of the National
Academy of Sciences of the United States of America. [IF=2.765, Cited=18, 31511421].
Mondal D, Kolev V, Warshel A (2020) Exploring the activation pathway and G_i-coupling specificity of the
μ-opioid receptor. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=8, 33020275].
Saha A, Warshel A (2021) Simulating the directional translocation of a substrate by the AAA+ motor in the 26S
proteasome. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=5, 34074790].
Xie WJ, Xia S, Warshel A, Wu H (2022) Electrostatic influence on IL-1 transport through the GSDMD pore. Proceedings of
the National Academy of Sciences of the United States of America. [IF=2.765, Cited=15, 35115408].
Xie WJ, Asadi M, Warshel A (2022) Enhancing computational enzyme design by a maximum entropy strategy. Proceedings of
the National Academy of Sciences of the United States of America. [IF=2.765, Cited=12, 35135886].
Xie WJ, Warshel A (2022) Natural Evolution Provides Strong Hints about Laboratory Evolution of Designer Enzymes.
Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=3, 35901204].
Xie WJ, Liu D, Wang X, ..., Warshel A (2023) Enhancing luciferase activity and stability through generative modeling of
natural enzyme sequences. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765,
Cited=2, 37983512].
Ti R, Pang B, Yu L, ..., Zhu L (2024) Fine-tuning activation specificity of G-protein-coupled receptors via automated
path searching. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=1, 38346183].
Zhu X, Luo M, An K, ..., Bai C (2024) Exploring the activation mechanism of metabotropic glutamate receptor 2.
Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=0, 38739800].
Strajbl M, Shurki A, Warshel A (2003) Converting conformational changes to electrostatic energy in molecular motors: The
energetics of ATP synthase. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765,
Cited=46, 14657336].
Warshel A (1980) Role of the chlorophyll dimer in bacterial photosynthesis. Proceedings of the National Academy of
Sciences of the United States of America. [IF=2.765, Cited=21, 16592832].
Warshel A, Schlosser DW (1981) Electrostatic control of the efficiency of light-induced electron transfer across
membranes. Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=22, 16593088].
Warshel A, Aqvist J, Creighton S (1989) Enzymes work by solvation substitution rather than by desolvation. Proceedings
of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=48, 2762299].
Aqvist J, Luecke H, Quiocho FA, Warshel A (1991) Dipoles localized at helix termini of proteins stabilize charges.
Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=88, 2000410].
Warshel A, Papazyan A (1996) Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic
advantage over ordinary hydrogen bonds. Proceedings of the National Academy of Sciences of the United States of America.
[IF=2.765, Cited=61, 8942991].
Warshel A, Florián J (1998) Computer simulations of enzyme catalysis: finding out what has been optimized by evolution.
Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=43, 9600897].
Villa J, Strajbl M, Glennon TM, ..., Warshel A (2000) How important are entropic contributions to enzyme catalysis?
Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=69, 11050223].
Warshel A (1998) Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites.
Journal of Biological Chemistry. [IF=1.122, Cited=237, 9765214].
Vistoli G, Manelfi C, Talarico C, ..., Beccari AR (2023) MEDIATE - Molecular DockIng at homE: Turning collaborative
simulations into therapeutic solutions. Expert Opinion on Drug Discovery. [IF=1.259, Cited=1, 37424369].
Xie WJ, Warshel A (2023) Harnessing generative AI to decode enzyme catalysis and evolution for enhanced engineering.
National Science Review. [IF=2.654, Cited=1, 38299119].
Olsson MHM, Mavri J, Warshel A (2006) Transition state theory can be used in studies of enzyme catalysis: lessons from
simulations of tunnelling and dynamical effects in lipoxygenase and other systems. Philosophical Transactions of the
Royal Society B: Biological Sciences. [IF=1.629, Cited=37, 16873128].
Xie WJ, Liu D, Wang X, ..., Warshel A (2023) Enhancing Luciferase Activity and Stability through Generative Modeling of
Natural Enzyme Sequences. None. [IF=None, Cited=0, 37786693].
Xie WJ, Warshel A (2023) Harnessing Generative AI to Decode Enzyme Catalysis and Evolution for Enhanced Engineering.
None. [IF=None, Cited=0, 37873334].
Warshel A, Chu ZT, Parson WW (1989) Dispersed polaron simulations of electron transfer in photosynthetic reaction
centers. Science. [IF=7.729, Cited=51, 2675313].
Warshel A, Papazyan A, Kollman PA (1995) On low-barrier hydrogen bonds and enzyme catalysis. Science. [IF=7.729,
Cited=103, 7661987].
Kamerlin SCL, Vicatos S, Dryga A, Warshel A (2011) Coarse-grained (multiscale) simulations in studies of biophysical and
chemical systems. Annual Review of Physical Chemistry. [IF=3.733, Cited=89, 21034218].
Warshel A, Aqvist J (1991) Electrostatic energy and macromolecular function. None. [IF=None, Cited=118, 1714279].
Warshel A (2003) Computer simulations of enzyme catalysis: methods, progress, and insights. None. [IF=None, Cited=185, 12574064].
Warshel A, Parson WW (1991) Computer simulations of electron-transfer reactions in solution and in photosynthetic
reaction centers. Annual Review of Physical Chemistry. [IF=3.733, Cited=41, 1747189].
Golan Y, Alhadeff R, Glaser F, ..., Assaraf YG (2018) Demonstrating aspects of multiscale modeling by studying the
permeation pathway of the human ZnT2 zinc transporter. PLoS Computational Biology. [IF=1.278, Cited=6, 30388104].
Golan Y, Alhadeff R, Warshel A, Assaraf YG (2019) ZnT2 is an electroneutral proton-coupled vesicular antiporter
displaying an apparent stoichiometry of two protons per zinc ion. PLoS Computational Biology. [IF=1.278, Cited=17, 30893306].

Publication with MISSING institution:

Muegge I, Schweins T, Warshel A (1998) Electrostatic contributions to protein-protein binding affinities: application to
Rap/Raf interaction. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=55, 9533625].
Ishikita H, Warshel A (2008) Predicting drug-resistant mutations of HIV protease. Angewandte Chemie - International
Edition. [IF=2.456, Cited=10, 18058968].
Vardi-Kilshtain A, Roca M, Warshel A (2009) The empirical valence bond as an effective strategy for computer-aided
enzyme design. Biotechnology Journal. [IF=0.982, Cited=7, 19229886].
Florián J, Goodman MF, Warshel A (2003) Computer simulation studies of the fidelity of DNA polymerases. Biopolymers.
[IF=0.522, Cited=28, 12601790].
Barbany M, Gutiérrez-de-Terán H, Sanz F, ..., Warshel A (2003) On the generation of catalytic antibodies by transition
state analogues. ChemBioChem. [IF=0.691, Cited=13, 12672107].
Frushicheva MP, Warshel A (2011) Towards quantitative computer-aided studies of enzymatic enantioselectivity: the case
of Candida antarctica lipase A. ChemBioChem. [IF=0.691, Cited=22, 22190449].
Kamerlin SCL, Florián J, Warshel A (2008) Associative versus dissociative mechanisms of phosphate monoester hydrolysis:
on the interpretation of activation entropies. ChemPhysChem. [IF=0.755, Cited=46, 18666265].
Kamerlin SCL, Haranczyk M, Warshel A (2009) Are mixed explicit/implicit solvation models reliable for studying phosphate
hydrolysis? A comparative study of continuum, explicit and mixed solvation models. ChemPhysChem. [IF=0.755, Cited=30, 19301306].
Kamerlin SCL, Warshel A (2010) An Analysis of All the Relevant Facts and Arguments Indicates that Enzyme Catalysis Does
Not Involve Large Contributions from Nuclear Tunneling. Journal of Physical Organic Chemistry. [IF=0.474, Cited=15, 21494414].
Burykin A, Schutz CN, Villá J, Warshel A (2002) Simulations of ion current in realistic models of ion channels: the KcsA
potassium channel. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=42, 11948781].
Burykin A, Kato M, Warshel A (2003) Exploring the origin of the ion selectivity of the KcsA potassium channel. Proteins:
Structure, Function and Bioinformatics. [IF=0.897, Cited=43, 12866052].
Schutz CN, Warshel A (2001) What are the dielectric "constants" of proteins and how to validate electrostatic models?
Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=406, 11484218].
Shurki A, Warshel A (2004) Why does the Ras switch "break" by oncogenic mutations? Proteins: Structure, Function and
Bioinformatics. [IF=0.897, Cited=45, 14997535].
Schutz CN, Warshel A (2004) The low barrier hydrogen bond (LBHB) proposal revisited: the case of the Asp... His pair in
serine proteases. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=71, 15103633].
Kato M, Pisliakov AV, Warshel A (2006) The barrier for proton transport in aquaporins as a challenge for electrostatic
models: the role of protein relaxation in mutational calculations. Proteins: Structure, Function and Bioinformatics.
[IF=0.897, Cited=49, 16779836].
Xiang Y, Goodman MF, Beard WA, ..., Warshel A (2008) Exploring the role of large conformational changes in the fidelity
of DNA polymerase beta. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=21, 17671961].
Kilshtain AV, Warshel A (2009) On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes.
Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=7, 19480013].
Vicatos S, Roca M, Warshel A (2009) Effective approach for calculations of absolute stability of proteins using focused
dielectric constants. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=22, 19856460].
Rucker R, Oelschlaeger P, Warshel A (2010) A binding free energy decomposition approach for accurate calculations of the
fidelity of DNA polymerases. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=9, 19842163].
Messer BM, Roca M, Chu ZT, ..., Warshel A (2010) Multiscale simulations of protein landscapes: using coarse-grained
models as reference potentials to full explicit models. Proteins: Structure, Function and Bioinformatics. [IF=0.897,
Cited=35, 20052756].
Kamerlin SCL, Warshel A (2010) At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme
catalysis? Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=168, 20099310].
Singh N, Warshel A (2010) Absolute binding free energy calculations: on the accuracy of computational scoring of
protein-ligand interactions. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=82, 20186976].
Singh N, Warshel A (2010) A comprehensive examination of the contributions to the binding entropy of protein-ligand
complexes. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=20, 20186973].
Ram Prasad B, Warshel A (2011) Prechemistry versus preorganization in DNA replication fidelity. Proteins: Structure,
Function and Bioinformatics. [IF=0.897, Cited=21, 21905114].
Singh N, Frushicheva MP, Warshel A (2012) Validating the vitality strategy for fighting drug resistance. Proteins:
Structure, Function and Bioinformatics. [IF=0.897, Cited=5, 22275047].
Chakrabarty S, Warshel A (2012) Capturing the energetics of water insertion in biological systems: the water flooding
approach. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=18, 22911614].
Chu ZT, Warshel A, Parson WW (1989) Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial
reaction centers. Photosynthesis Research. [IF=1.012, Cited=1, 24424677].
Olsson MHM, Siegbahn PEM, Warshel A (2003) Simulating large nuclear quantum mechanical corrections in hydrogen atom
transfer reactions in metalloenzymes. Journal of Biological Inorganic Chemistry. [IF=0.755, Cited=14, 14663649].
Parson WW, Chu ZT, Warshel A (1990) Electrostatic control of charge separation in bacterial photosynthesis. None.
[IF=None, Cited=66, 2196939].
Warshel A, Warshel A, Levitt M, Levitt M (1976) Folding and stability of helical proteins: carp myogen. Journal of
Molecular Biology. [IF=1.281, Cited=33, 978728].
Warshel A, Warshel A, Levitt M, Levitt M (1976) Theoretical studies of enzymic reactions: dielectric, electrostatic and
steric stabilization of the carbonium ion in the reaction of lysozyme. Journal of Molecular Biology. [IF=1.281,
Cited=1000, 985660].
Russell ST, Warshel A (1985) Calculations of electrostatic energies in proteins. The energetics of ionized groups in
bovine pancreatic trypsin inhibitor. Journal of Molecular Biology. [IF=1.281, Cited=96, 2414450].
Langen R, Brayer GD, Berghuis AM, ..., Warshel A (1992) Effect of the Asn52----Ile mutation on the redox potential of
yeast cytochrome c. Theory and experiment. Journal of Molecular Biology. [IF=1.281, Cited=29, 1314900].
Aqvist J, Warshel A (1992) Computer simulation of the initial proton transfer step in human carbonic anhydrase I.
Journal of Molecular Biology. [IF=1.281, Cited=35, 1312606].
Burykin A, Warshel A (2003) What really prevents proton transport through aquaporin? Charge self-energy versus proton
wire proposals. Biophysical Journal. [IF=0.842, Cited=72, 14645061].
Aqvist J, Warshel A (1989) Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A.
Biophysical Journal. [IF=0.842, Cited=66, 2473789].
Parson WW, Chu ZT, Warshel A (1998) Reorganization energy of the initial electron-transfer step in photosynthetic
bacterial reaction centers. Biophysical Journal. [IF=0.842, Cited=26, 9449321].
Sham YY, Muegge I, Warshel A (1998) The effect of protein relaxation on charge-charge interactions and dielectric
constants of proteins. Biophysical Journal. [IF=0.842, Cited=113, 9545037].
Shurki A, Strajbl M, Schutz CN, Warshel A (2004) Electrostatic basis for bioenergetics. None. [IF=None, Cited=12, 15051332].
Aqvist J, Kolmodin K, Florian J, Warshel A (1999) Mechanistic alternatives in phosphate monoester hydrolysis: what
conclusions can be drawn from available experimental data? None. [IF=None, Cited=65, 10074472].
Olsson MHM, Siegbahn PEM, Blomberg MRA, Warshel A (2007) Exploring pathways and barriers for coupled ET/PT in cytochrome
c oxidase: a general framework for examining energetics and mechanistic alternatives. None. [IF=None, Cited=17, 17350588].
Braun-Sand S, Sharma PK, Chu ZT, ..., Warshel A (2008) The energetics of the primary proton transfer in
bacteriorhodopsin revisited: it is a sequential light-induced charge separation after all. None. [IF=None, Cited=19, 18387356].
Chakrabarty S, Namslauer I, Brzezinski P, Warshel A (2011) Exploration of the cytochrome c oxidase pathway puzzle and
examination of the origin of elusive mutational effects. None. [IF=None, Cited=18, 21232525].
Johansson AL, Chakrabarty S, Berthold CL, ..., Brzezinski P (2011) Proton-transport mechanisms in cytochrome c oxidase
revealed by studies of kinetic isotope effects. None. [IF=None, Cited=11, 21463601].
Dryga A, Chakrabarty S, Vicatos S, Warshel A (2011) Coarse grained model for exploring voltage dependent ion channels.
None. [IF=None, Cited=19, 21843502].
Burykin A, Warshel A (2004) On the origin of the electrostatic barrier for proton transport in aquaporin. FEBS Letters.
[IF=0.871, Cited=31, 15251436].
Olsson MHM, Sharma PK, Warshel A (2005) Simulating redox coupled proton transfer in cytochrome c oxidase: looking for
the proton bottleneck. FEBS Letters. [IF=0.871, Cited=33, 15811313].
Martínek V, Bren U, Goodman MF, ..., Florián J (2007) DNA polymerase beta catalytic efficiency mirrors the Asn279-dCTP
H-bonding strength. FEBS Letters. [IF=0.871, Cited=18, 17286973].
Roca M, Messer B, Warshel A (2007) Electrostatic contributions to protein stability and folding energy. FEBS Letters.
[IF=0.871, Cited=32, 17466986].
Kamerlin SCL, Mavri J, Warshel A (2010) Examining the case for the effect of barrier compression on tunneling,
vibrationally enhanced catalysis, catalytic entropy and related issues. FEBS Letters. [IF=0.871, Cited=30, 20433839].
Oelschlaeger P, Klahn M, Beard WA, ..., Warshel A (2006) Magnesium-cationic dummy atom molecules enhance representation
of DNA polymerase beta in molecular dynamics simulations: improved accuracy in studies of structural features and
mutational effects. Journal of Molecular Biology. [IF=1.281, Cited=43, 17174326].
Warshel A, Churg AK (1983) Converting structural changes upon oxidation of cytochrome c to electrostatic reorganization
energy. Journal of Molecular Biology. [IF=1.281, Cited=5, 6310125].
Shurki A, Warshel A (2003) Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods,
concepts, pitfalls, and current progress. None. [IF=None, Cited=64, 14631821].
Muegge I, Schweins T, Langen R, Warshel A (1996) Electrostatic control of GTP and GDP binding in the oncoprotein p21ras.
Structure. [IF=1.155, Cited=25, 8740369].
Kamerlin SCL, Sharma PK, Prasad RB, Warshel A (2013) Why nature really chose phosphate. Quarterly Reviews of Biophysics.
[IF=1.372, Cited=143, 23318152].
Warshel A, Russell ST (1984) Calculations of electrostatic interactions in biological systems and in solutions.
Quarterly Reviews of Biophysics. [IF=1.372, Cited=359, 6098916].
Langen R, Schweins T, Warshel A (1992) On the mechanism of guanosine triphosphate hydrolysis in ras p21 proteins.
Biochemistry. [IF=0.753, Cited=61, 1390653].
Jensen GM, Warshel A, Stephens PJ (1994) Calculation of the redox potentials of iron-sulfur proteins: the 2-/3-couple of
[Fe4S*4Cys4] clusters in Peptococcus aerogenes ferredoxin, Azotobacter vinelandii ferredoxin I, and Chromatium vinosum
high-potential iron protein. Biochemistry. [IF=0.753, Cited=31, 8086408].
Churg AK, Warshel A (1986) Control of the redox potential of cytochrome c and microscopic dielectric effects in
proteins. Biochemistry. [IF=0.753, Cited=94, 3011070].
Warshel A, Sussman F, King G (1986) Free energy of charges in solvated proteins: microscopic calculations using a
reversible charging process. Biochemistry. [IF=0.753, Cited=92, 2435316].
Hwang JK, Warshel A (1987) Semiquantitative calculations of catalytic free energies in genetically modified enzymes.
Biochemistry. [IF=0.753, Cited=39, 3300766].
Cutler RL, Davies AM, Creighton S, ..., Mauk AG (1989) Role of arginine-38 in regulation of the cytochrome c oxidation-
reduction equilibrium. Biochemistry. [IF=0.753, Cited=48, 2545252].
Aqvist J, Warshel A (1989) Calculations of free energy profiles for the staphylococcal nuclease catalyzed reaction.
Biochemistry. [IF=0.753, Cited=18, 2765507].
Warshel A (1981) Calculations of enzymatic reactions: calculations of pKa, proton transfer reactions, and general acid
catalysis reactions in enzymes. Biochemistry. [IF=0.753, Cited=135, 7248277].
Rowan R, Warshel A, Warshel A, ..., Karplus M (1974) Conformation of retinal isomers. Biochemistry. [IF=0.753,
Cited=19, 4813375].
Klvaňa M, Murphy DL, Jeřábek P, ..., Florián J (2012) Catalytic effects of mutations of distant protein residues in
human DNA polymerase β: theory and experiment. Biochemistry. [IF=0.753, Cited=10, 23013478].
Warshel A, Warshel A, Karplus M, Karplus M (1974) Calculation of pi-pi excited state conformations and vibronic
structure of retinal and related molecules. Journal of the American Chemical Society. [IF=2.573, Cited=36, 4412283].
Levitt M, Levitt M, Warshel A, Warshel A (1975) Computer simulation of protein folding. Nature. [IF=11.591, Cited=413, 1167625].
Warshel A (1976) Bicycle-pedal model for the first step in the vision process. Nature. [IF=11.591, Cited=179, 1264239].
Warshel A (None) What about protein polarity? Nature. [IF=11.591, Cited=35, 3670392].
Hwang JK, Warshel A (1988) Why ion pair reversal by protein engineering is unlikely to succeed. Nature. [IF=11.591,
Cited=40, 3165161].
Schweins T, Geyer M, Scheffzek K, ..., Wittinghofer A (1995) Substrate-assisted catalysis as a mechanism for GTP
hydrolysis of p21ras and other GTP-binding proteins. None. [IF=None, Cited=122, 7719852].
Schweins T, Langen R, Warshel A (1994) Why have mutagenesis studies not located the general base in ras p21. None.
[IF=None, Cited=61, 7664067].
Shao Y, Molnar LF, Jung Y, ..., Head-Gordon M (2006) Advances in methods and algorithms in a modern quantum chemistry
program package. Physical Chemistry Chemical Physics. [IF=0.906, Cited=964, 16902710].
Haranczyk M, Gutowski M, Warshel A (2008) Solvation free energies of molecules. The most stable anionic tautomers of
uracil. Physical Chemistry Chemical Physics. [IF=0.906, Cited=7, 18654684].
Kamerlin SCL, Warshel A (2011) Multiscale modeling of biological functions. Physical Chemistry Chemical Physics.
[IF=0.906, Cited=24, 21526232].
Warshel A (1977) Energy-structure correlation in metalloporphyrins and the control of oxygen binding by hemoglobin.
Proceedings of the National Academy of Sciences of the United States of America. [IF=2.765, Cited=27, 266703].
Warshel A (1978) Energetics of enzyme catalysis. Proceedings of the National Academy of Sciences of the United States of
America. [IF=2.765, Cited=183, 281676].
Warshel A (1978) Charge stabilization mechanism in the visual and purple membrane pigments. Proceedings of the National
Academy of Sciences of the United States of America. [IF=2.765, Cited=42, 275826].
Warshel A, Russell ST, Churg AK (1984) Macroscopic models for studies of electrostatic interactions in proteins:
limitations and applicability. Proceedings of the National Academy of Sciences of the United States of America.
[IF=2.765, Cited=106, 6589625].
Warshel A (1984) Dynamics of enzymatic reactions. Proceedings of the National Academy of Sciences of the United States
of America. [IF=2.765, Cited=43, 6582500].
Warshel A, Sussman F (1986) Toward computer-aided site-directed mutagenesis of enzymes. Proceedings of the National
Academy of Sciences of the United States of America. [IF=2.765, Cited=16, 3520555].
Muegge I, Tao H, Warshel A (1997) A fast estimate of electrostatic group contributions to the free energy of protein-
inhibitor binding. None. [IF=None, Cited=36, 9542997].
Lee FS, Chu ZT, Bolger MB, Warshel A (1992) Calculations of antibody-antigen interactions: microscopic and semi-
microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603. None. [IF=None,
Cited=140, 1409541].
Warshel A, Weiss RM (1981) Empirical valence bond calculations of enzyme catalysis. Annals of the New York Academy of
Sciences. [IF=1.878, Cited=8, 6942759].
Warshel A (1979) Conversion of light energy to electrostatic energy in the proton pump of Halobacterium halobium.
Photochemistry and Photobiology. [IF=0.892, Cited=50, 504352].
Warshel A, Ottolenighi M (1979) Kinetic and spectroscopic effects of protein-chromophore electrostatic interactions in
bacteriorhodopsin. Photochemistry and Photobiology. [IF=0.892, Cited=22, 41274].
Warshel A (1977) Interpretation of resonance Raman spectra of biological molecules. None. [IF=None, Cited=27, 326148].
Golan Y, Alhadeff R, Glaser F, ..., Assaraf YG (2019) Correction: Demonstrating aspects of multiscale modeling by
studying the permeation pathway of the human ZnT2 zinc transporter. PLoS Computational Biology. [IF=1.278, Cited=0, 31042699].
Braun-Sand S, Strajbl M, Warshel A (2004) Studies of proton translocations in biological systems: simulating proton
transport in carbonic anhydrase by EVB-based models. Biophysical Journal. [IF=0.842, Cited=45, 15454425].
Sham YY, Muegge I, Warshel A (1999) Simulating proton translocations in proteins: probing proton transfer pathways in
the Rhodobacter sphaeroides reaction center. Proteins: Structure, Function and Bioinformatics. [IF=0.897, Cited=0, 10450091].
Sham YY, Chu ZT, Tao H, Warshel A (2000) Examining methods for calculations of binding free energies: LRA, LIE, PDLD-
LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease. Proteins: Structure, Function and
Bioinformatics. [IF=0.897, Cited=0, 10813821].
Mehler EL, Warshel A (2000) Comment on "a fast and simple method to calculate protonation states in proteins". Proteins:
Structure, Function and Bioinformatics. [IF=0.897, Cited=0, 10813824].
Langen R, Jensen GM, Jacob U, ..., Warshel A (1992) Protein control of iron-sulfur cluster redox potentials. Journal of
Biological Chemistry. [IF=1.122, Cited=0, 1464583].
Muller RP, Warshel A (1996) Ab initio calculations of free energy barriers for chemical reactions in solution: proton
transfer in [FHF]-. None. [IF=None, Cited=0, 9390256].

Warshel, Arieh

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