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Results: 1-25 | 26-33
Results: 1-25/33
New linear interaction method for binding affinity calculations using a continuum solvent model
Authors: Zhou, RH Friesner, RA Ghosh, A Rizzo, RC Jorgensen, WL Levy, RM
Citation: Rh. Zhou et al., New linear interaction method for binding affinity calculations using a continuum solvent model, J PHYS CH B, 105(42), 2001, pp. 10388-10397
Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
Authors: Kaminski, GA Friesner, RA Tirado-Rives, J Jorgensen, WL
Citation: Ga. Kaminski et al., Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides, J PHYS CH B, 105(28), 2001, pp. 6474-6487
Strength of the N-H center dot center dot center dot O=C and C-H center dot center dot center dot O=C bonds in formamide and N-methylacetamide dimers
Authors: Vargas, R Garza, J Friesner, RA Stern, H Hay, BP Dixon, DA
Citation: R. Vargas et al., Strength of the N-H center dot center dot center dot O=C and C-H center dot center dot center dot O=C bonds in formamide and N-methylacetamide dimers, J PHYS CH A, 105(20), 2001, pp. 4963-4968
Solvent models for protein-ligand binding: Comparison of implicit solvent Poisson and surface generalized born models with explicit solvent simulations
Authors: Zhang, LY Gallicchio, E Friesner, RA Levy, RM
Citation: Ly. Zhang et al., Solvent models for protein-ligand binding: Comparison of implicit solvent Poisson and surface generalized born models with explicit solvent simulations, J COMPUT CH, 22(6), 2001, pp. 591-607
Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function
Authors: Stern, HA Rittner, F Berne, BJ Friesner, RA
Citation: Ha. Stern et al., Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function, J CHEM PHYS, 115(5), 2001, pp. 2237-2251
Photodissociation of acetaldehyde: The CH4+CO channel
Authors: Gherman, BF Friesner, RA Wong, TH Min, ZY Bersohn, R
Citation: Bf. Gherman et al., Photodissociation of acetaldehyde: The CH4+CO channel, J CHEM PHYS, 114(14), 2001, pp. 6128-6133
An experimental and computational analysis of the formation of the terminal nitrido complex (eta(3)-Cp)(2)Mo(N)(N-3) by elimination of N-2 from CP*Mo-2(N-3)(2): The barrier to elimination is strongly influenced by the exo versus endo configuration of the azide ligand
Authors: Shin, JH Bridgewater, BM Churchill, DG Baik, MH Friesner, RA Parkin, G
Citation: Jh. Shin et al., An experimental and computational analysis of the formation of the terminal nitrido complex (eta(3)-Cp)(2)Mo(N)(N-3) by elimination of N-2 from CP*Mo-2(N-3)(2): The barrier to elimination is strongly influenced by the exo versus endo configuration of the azide ligand, J AM CHEM S, 123(41), 2001, pp. 10111-10112
Activation of the C-H bond of methane by intermediate Q of methane monoozygenase: A theoretical study
Authors: Gherman, BF Dunietz, BD Whittington, DA Lippard, SJ Friesner, RA
Citation: Bf. Gherman et al., Activation of the C-H bond of methane by intermediate Q of methane monoozygenase: A theoretical study, J AM CHEM S, 123(16), 2001, pp. 3836-3837
Large-scale ab initio quantum chemical calculations on biological systems
Authors: Friesner, RA Dunietz, BD
Citation: Ra. Friesner et Bd. Dunietz, Large-scale ab initio quantum chemical calculations on biological systems, ACC CHEM RE, 34(5), 2001, pp. 351-358
A zinc thiolate species which mimics aspects of the chemistry of the Ada repair protein and matrix metalloproteinases: the synthesis, structure and reactivity of the tris(2-mercapto-1-phenylimidazolyl)hydroborato complex [Tm-Ph]ZnSPh
Authors: Bridgewater, BM Fillebeen, T Friesner, RA Parkin, G
Citation: Bm. Bridgewater et al., A zinc thiolate species which mimics aspects of the chemistry of the Ada repair protein and matrix metalloproteinases: the synthesis, structure and reactivity of the tris(2-mercapto-1-phenylimidazolyl)hydroborato complex [Tm-Ph]ZnSPh, J CHEM S DA, (24), 2000, pp. 4494-4496
Calculation of the ionization potentials and electron affinities of bacteriochlorophyll and bacteriopheophytin via ab initio quantum chemistry
Authors: Crystal, J Friesner, RA
Citation: J. Crystal et Ra. Friesner, Calculation of the ionization potentials and electron affinities of bacteriochlorophyll and bacteriopheophytin via ab initio quantum chemistry, J PHYS CH A, 104(11), 2000, pp. 2362-2366
A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments
Authors: Murphy, RB Philipp, DM Friesner, RA
Citation: Rb. Murphy et al., A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments, J COMPUT CH, 21(16), 2000, pp. 1442-1457
Reduced dynamics in spin-boson models: A method for both slow and fast bath
Authors: Golosov, AA Friesner, RA Pechukas, P
Citation: Aa. Golosov et al., Reduced dynamics in spin-boson models: A method for both slow and fast bath, J CHEM PHYS, 112(5), 2000, pp. 2095-2105
Efficient pseudospectral methods for density functional calculations
Authors: Murphy, RB Cao, Y Beachy, MD Ringnalda, MN Friesner, RA
Citation: Rb. Murphy et al., Efficient pseudospectral methods for density functional calculations, J CHEM PHYS, 112(23), 2000, pp. 10131-10141
Frozen orbital QM/MM methods for density functional theory
Authors: Murphy, RB Philipp, DM Friesner, RA
Citation: Rb. Murphy et al., Frozen orbital QM/MM methods for density functional theory, CHEM P LETT, 321(1-2), 2000, pp. 113-120
Factors influencing the thermodynamics of zinc alkoxide formation by alcoholysis of the terminal hydroxide complex, [Tp(But,Me)]ZnOH: An experimentaland theoretical study relevant to the mechanism of action of liver alcoholdehydrogenase
Authors: Bergquist, C Storrie, H Koutcher, L Bridgewater, BM Friesner, RA Parkin, G
Citation: C. Bergquist et al., Factors influencing the thermodynamics of zinc alkoxide formation by alcoholysis of the terminal hydroxide complex, [Tp(But,Me)]ZnOH: An experimentaland theoretical study relevant to the mechanism of action of liver alcoholdehydrogenase, J AM CHEM S, 122(51), 2000, pp. 12651-12658
Aqua, alcohol, and acetonitrile adducts of tris(perfluorophenyl)borane: Evaluation of Bronsted acidity and ligand lability with experimental and computational methods
Authors: Bergquist, C Bridgewater, BM Harlan, CJ Norton, JR Friesner, RA Parkin, G
Citation: C. Bergquist et al., Aqua, alcohol, and acetonitrile adducts of tris(perfluorophenyl)borane: Evaluation of Bronsted acidity and ligand lability with experimental and computational methods, J AM CHEM S, 122(43), 2000, pp. 10581-10590
Large scale ab initio quantum chemical calculation of the intermediates inthe soluble methane monooxygenase catalytic cycle
Authors: Dunietz, BD Beachy, MD Cao, YX Whittington, DA Lippard, SJ Friesner, RA
Citation: Bd. Dunietz et al., Large scale ab initio quantum chemical calculation of the intermediates inthe soluble methane monooxygenase catalytic cycle, J AM CHEM S, 122(12), 2000, pp. 2828-2839
Fluctuating charge, polarizable dipole, and combined models: Parameterization from ab initio quantum chemistry
Authors: Stern, HA Kaminski, GA Banks, JL Zhou, RH Berne, BJ Friesner, RA
Citation: Ha. Stern et al., Fluctuating charge, polarizable dipole, and combined models: Parameterization from ab initio quantum chemistry, J PHYS CH B, 103(22), 1999, pp. 4730-4737
Poisson-Boltzmann analytical gradients for molecular modeling calculations
Authors: Friedrichs, M Zhou, RH Edinger, SR Friesner, RA
Citation: M. Friedrichs et al., Poisson-Boltzmann analytical gradients for molecular modeling calculations, J PHYS CH B, 103(16), 1999, pp. 3057-3061
1,3-dipolar addition of phenylazide to the carbon-carbon double bond: An ab initio study
Authors: Klicic, JJ Friesner, RA
Citation: Jj. Klicic et Ra. Friesner, 1,3-dipolar addition of phenylazide to the carbon-carbon double bond: An ab initio study, J PHYS CH A, 103(9), 1999, pp. 1276-1282
Correlated ab initio electronic structure calculations for large molecules
Authors: Friesner, RA Murphy, RB Beachy, MD Ringnalda, MN Pollard, WT Dunietz, BD Cao, YX
Citation: Ra. Friesner et al., Correlated ab initio electronic structure calculations for large molecules, J PHYS CH A, 103(13), 1999, pp. 1913-1928
Prediction of loop geometries using a generalized born model of solvation effects
Authors: Rapp, CS Friesner, RA
Citation: Cs. Rapp et Ra. Friesner, Prediction of loop geometries using a generalized born model of solvation effects, PROTEINS, 35(2), 1999, pp. 173-183
Protein tertiary structure prediction using a branch and bound algorithm
Authors: Eyrich, VA Standley, DM Felts, AK Friesner, RA
Citation: Va. Eyrich et al., Protein tertiary structure prediction using a branch and bound algorithm, PROTEINS, 35(1), 1999, pp. 41-57
Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide
Authors: Philipp, DM Friesner, RA
Citation: Dm. Philipp et Ra. Friesner, Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide, J COMPUT CH, 20(14), 1999, pp. 1468-1494
Risultati: 1-25 | 26-33