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Results: 1-25/28
Authors:
Warshel, A
Chu, ZT
Citation: A. Warshel et Zt. Chu, Nature of the surface crossing process in bacteriorhodopsin: Computer simulations of the quantum dynamics of the primary photochemical event, J PHYS CH B, 105(40), 2001, pp. 9857-9871
Authors:
Villa, J
Warshel, A
Citation: J. Villa et A. Warshel, Energetics and dynamics of enzymatic reactions, J PHYS CH B, 105(33), 2001, pp. 7887-7907
Authors:
Strajbl, M
Florian, J
Warshel, A
Citation: M. Strajbl et al., Ab initio evaluation of the free energy surfaces for the general base/acidcatalyzed thiolysis of formamide and the hydrolysis of methyl thiolformate: A reference solution reaction for studies of cysteine proteases, J PHYS CH B, 105(19), 2001, pp. 4471-4484
Authors:
Warshel, A
Florian, J
Strajbl, M
Villa, J
Citation: A. Warshel et al., Circe effect versus enzyme preorganization: What can be learned from the structure of the most proficient enzyme?, CHEMBIOCHEM, 2(2), 2001, pp. 109-111
Authors:
Schutz, CN
Warshel, A
Citation: Cn. Schutz et A. Warshel, What axe the dielectric "constants" of proteins and how to validate electrostatic models?, PROTEINS, 44(4), 2001, pp. 400-417
Authors:
Florian, J
Goodman, MF
Warshel, A
Citation: J. Florian et al., Free-energy perturbation calculations of DNA destabilization by base substitutions: The effect of neutral guanine thymine, adenine cytosine and adenine difluorotoluene mismatches, J PHYS CH B, 104(43), 2000, pp. 10092-10099
Authors:
Strajbl, M
Sham, YY
Villa, J
Chu, ZT
Warshel, A
Citation: M. Strajbl et al., Calculations of activation entropies of chemical reactions in solution, J PHYS CH B, 104(18), 2000, pp. 4578-4584
Authors:
Warshel, A
Citation: A. Warshel, Perspective on "The energetics of enzymatic reactions" - Warshel A (1978)Proc Natl Acad Sci USA 75 : 5250, THEOR CH AC, 103(3-4), 2000, pp. 337-339
Authors:
Mehler, EL
Warshel, A
Citation: El. Mehler et A. Warshel, Comment on "A fast and simple method to calculate protonation states in proteins", PROTEINS, 40(1), 2000, pp. 1-3
Authors:
Sham, YY
Chu, ZT
Tao, H
Warshel, A
Citation: Yy. Sham et al., 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, 39(4), 2000, pp. 393-407
Authors:
Villa, J
Bentzien, J
Gonzalez-Lafont, A
Lluch, JM
Bertran, J
Warshel, A
Citation: J. Villa et al., Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions, J COMPUT CH, 21(8), 2000, pp. 607-625
Authors:
Kong, J
White, CA
Krylov, AI
Sherrill, D
Adamson, RD
Furlani, TR
Lee, MS
Lee, AM
Gwaltney, SR
Adams, TR
Ochsenfeld, C
Gilbert, ATB
Kedziora, GS
Rassolov, VA
Maurice, DR
Nair, N
Shao, YH
Besley, NA
Maslen, PE
Dombroski, JP
Daschel, H
Zhang, WM
Korambath, PP
Baker, J
Byrd, EFC
Van Voorhis, T
Oumi, M
Hirata, S
Hsu, CP
Ishikawa, N
Florian, J
Warshel, A
Johnson, BG
Gill, PMW
Head-Gordon, M
Pople, JA
Citation: J. Kong et al., Q-chem 2.0: A high-performance ab initio electronic structure program package, J COMPUT CH, 21(16), 2000, pp. 1532-1548
Authors:
Hong, GY
Strajbl, M
Wesolowski, TA
Warshel, A
Citation: Gy. Hong et al., Constraining the electron densities in DFT method as an effective way for ab initio studies of metal-catalyzed reactions, J COMPUT CH, 21(16), 2000, pp. 1554-1561
Authors:
Villa, J
Strajbl, M
Glennon, TM
Sham, YY
Chu, ZT
Warshel, A
Citation: J. Villa et al., How important are entropic contributions to enzyme catalysis?, P NAS US, 97(22), 2000, pp. 11899-11904
Authors:
Strajbl, M
Florian, J
Warshel, A
Citation: M. Strajbl et al., Ab initio/LD studies of chemical reactions in solution: Reference free-energy surfaces for acylation reactions occurring in serine and cysteine proteases, INT J QUANT, 77(1), 2000, pp. 44-53
Authors:
Warshel, A
Strajbl, M
Villa, J
Florian, J
Citation: A. Warshel et al., Remarkable rate enhancement of orotidine 5 '-monophosphate decarboxylase is due to transition-state stabilization rather than to ground-state destabilization, BIOCHEM, 39(48), 2000, pp. 14728-14738
Authors:
Glennon, TM
Villa, J
Warshel, A
Citation: Tm. Glennon et al., How does GAP catalyze the GTPase reaction of Ras?: A computer simulation study, BIOCHEM, 39(32), 2000, pp. 9641-9651
Authors:
Strajbl, M
Florian, J
Warshel, A
Citation: M. Strajbl et al., Ab initio evaluation of the potential surface for general base-catalyzed methanolysis of formamide: A reference solution reaction for studies of serine proteases, J AM CHEM S, 122(22), 2000, pp. 5354-5366
Authors:
Varnai, P
Warshel, A
Citation: P. Varnai et A. Warshel, Computer simulation studies of the catalytic mechanism of human aldose reductase, J AM CHEM S, 122(16), 2000, pp. 3849-3860
Authors:
Florian, J
Sponer, J
Warshel, A
Citation: J. Florian et al., Thermodynamic parameters for stacking and hydrogen bonding of nucleic acidbases in aqueous solution: Ab initio/Langevin dipoles study, J PHYS CH B, 103(5), 1999, pp. 884-892
Authors:
Florian, J
Warshel, A
Citation: J. Florian et A. Warshel, Calculations of hydration entropies of hydrophobic, polar, and ionic solutes in the framework of the Langevin dipoles solvation model, J PHYS CH B, 103(46), 1999, pp. 10282-10288
Authors:
Fan, ZZ
Hwang, JK
Warshel, A
Citation: Zz. Fan et al., Using simplified protein representation as a reference potential for all-atom calculations of folding free energy, THEOR CH AC, 103(1), 1999, pp. 77-80
Authors:
Jen, CF
Warshel, A
Citation: Cf. Jen et A. Warshel, Microscopic based density matrix treatments of electron-transfer reactionsin condensed phases, J PHYS CH A, 103(51), 1999, pp. 11378-11386
Authors:
Aqvist, J
Kolmodin, K
Florian, J
Warshel, A
Citation: J. Aqvist et al., Mechanistic alternatives phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data?, CHEM BIOL, 6(3), 1999, pp. R71-R80
Authors:
Florian, J
Warshel, A
Citation: J. Florian et A. Warshel, Quantum-chemical insights into mechanisms of the nonenzymatic hydrolysis of phosphate monoesters, PHOSPHOR SU, 146, 1999, pp. 525-528