אריה ורשל
Warshel, Arieh, 1940-....
Warshel, Arieh
Arieh Warshel chemist, biochemist and biophysicist
ורשל, אריה
VIAF ID: 46832584 (Personal)
Permalink: http://viaf.org/viaf/46832584
Preferred Forms
- 100 0 _ ‡a Arieh Warshel ‡c chemist, biochemist and biophysicist
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- 100 1 _ ‡a Warshel, Arieh
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- 100 1 _ ‡a Warshel, Arieh
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- 100 1 _ ‡a Warshel, Arieh ‡d 1940-
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- 100 1 _ ‡a Warshel, Arieh, ‡d 1940-....
- 100 0 _ ‡a אריה ורשל
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4xx's: Alternate Name Forms (43)
5xx's: Related Names (1)
- 551 _ _ ‡a Los Angeles, CA ‡4 ortw ‡4 https://d-nb.info/standards/elementset/gnd#placeOfActivity
Works
Title | Sources |
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Computational approaches to biochemical reactivity | |
Computer modeling of chemical reactions in enzymes and solutions | |
From kibbutz fishponds to Nobel Prize taking molecular functions into cyberspace | |
Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture) | |
A new paradigm for electrostatic catalysis of radical reactions in vitamin B12 enzymes | |
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 | |
On low-barrier hydrogen bonds and enzyme catalysis. | |
On the challenge of exploring the evolutionary trajectory from phosphotriesterase to arylesterase using computer simulations | |
On the control of the proton current in the voltage-gated proton channel Hv1 | |
On the generation of catalytic antibodies by transition state analogues. | |
On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution | |
On the mechanism of guanosine triphosphate hydrolysis in ras p21 proteins | |
On the nature of the apparent free energy of inserting amino acids into membrane through the translocon | |
On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes | |
On the origin of the electrostatic barrier for proton transport in aquaporin | |
On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 Reactions | |
On the relationship between thermal stability and catalytic power of enzymes | |
On unjustifiably misrepresenting the EVB approach while simultaneously adopting it | |
Origin of the Non-Arrhenius Behavior of the Rates of Enzymatic Reactions. | |
Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks | |
Phosphate ester analogues as probes for understanding enzyme catalysed phosphoryl transfer | |
Polarizable Force Fields: History, Test Cases, and Prospects | |
Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting | |
Prechemistry versus preorganization in DNA replication fidelity | |
Predicting drug-resistant mutations of HIV protease | |
Protein control of iron-sulfur cluster redox potentials | |
Proton-transport mechanisms in cytochrome c oxidase revealed by studies of kinetic isotope effects | |
Q-Chem 2.0: a high-performanceab initio electronic structure program package | |
Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping | |
Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces | |
Quantitative exploration of the molecular origin of the activation of GTPase | |
Realistic simulations of proton transport along the gramicidin channel: demonstrating the importance of solvation effects | |
Reexamining the origin of the directionality of myosin V. | |
Refining the treatment of membrane proteins by coarse-grained models | |
Remarkable rate enhancement of orotidine 5'-monophosphate decarboxylase is due to transition-state stabilization rather than to ground-state destabilization. | |
Renormalizing SMD: the renormalization approach and its use in long time simulations and accelerated PMF calculations of macromolecules | |
Reorganization energy of the initial electron-transfer step in photosynthetic bacterial reaction centers | |
Reply to Karplus: Conformational dynamics have no role in the chemical step | |
Response to Vilfan: Constructing structure-based free energy surfaces is the key to understand myosin V unidirectionality | |
Revisiting the protomotive vectorial motion of F0-ATPase | |
Role of active site residues in the glycosylase step of T4 endonuclease V. Computer simulation studies on ionization states | |
Role of arginine-38 in regulation of the cytochrome c oxidation-reduction equilibrium | |
Role of the chlorophyll dimer in bacterial photosynthesis | |
Semiquantitative calculations of catalytic free energies in genetically modified enzymes | |
Simulating electrostatic energies in proteins: perspectives and some recent studies of pKas, redox, and other crucial functional properties. | |
Simulating large nuclear quantum mechanical corrections in hydrogen atom transfer reactions in metalloenzymes | |
Simulating proton translocations in proteins: probing proton transfer pathways in the Rhodobacter sphaeroides reaction center | |
Simulating redox coupled proton transfer in cytochrome c oxidase: looking for the proton bottleneck. | |
Simulating the catalytic effect of a designed mononuclear zinc metalloenzyme that catalyzes the hydrolysis of phosphate triesters | |
Simulating the dynamics of the mechanochemical cycle of myosin-V. | |
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 | |
Simulating the fidelity and the three Mg mechanism of pol η and clarifying the validity of transition state theory in enzyme catalysis | |
Simulating the function of sodium/proton antiporters | |
Simulating the pulling of stalled elongated peptide from the ribosome by the translocon | |
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches | |
Simulation of tunneling in enzyme catalysis by combining a biased propagation approach and the quantum classical path method: application to lipoxygenase | |
Simulations of ion current in realistic models of ion channels: the KcsA potassium channel | |
Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase | |
Solute solvent dynamics and energetics in enzyme catalysis: the S | |
Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress | |
Studies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB-based models | |
Substrate-assisted catalysis as a mechanism for GTP hydrolysis of p21ras and other GTP-binding proteins. | |
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme | |
Theory and Applications of the Empirical Valence Bond Approach From Physical Chemistry to Chemical Biology | |
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 | |
Torque, chemistry and efficiency in molecular motors: a study of the rotary-chemical coupling in F1-ATPase | |
Toward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effects | |
Toward accurate screening in computer-aided enzyme design | |
Toward computer-aided site-directed mutagenesis of enzymes | |
Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions | |
Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems | |
Using a charging coordinate in studies of ionization induced partial unfolding | |
Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases | |
Validating computer simulations of enantioselective catalysis; reproducing the large steric and entropic contributions in Candida Antarctica lipase B | |
Validating the vitality strategy for fighting drug resistance | |
Validating the Water Flooding Approach by Comparing It to Grand Canonical Monte Carlo Simulations | |
What about protein polarity? | |
What are the dielectric "constants" of proteins and how to validate electrostatic models? | |
What are the roles of substrate-assisted catalysis and proximity effects in peptide bond formation by the ribosome? | |
What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals | |
Why does the Ras switch "break" by oncogenic mutations? | |
Why have mutagenesis studies not located the general base in ras p21. | |
Why ion pair reversal by protein engineering is unlikely to succeed | |
Why nature really chose phosphate | |
ZnT2 is an electroneutral proton-coupled vesicular antiporter displaying an apparent stoichiometry of two protons per zinc ion |