-
3
-
-
33845376416
-
Ab initio and Monte Carlo calculations for a nucleophilic addition reaction in the gas phase and in aqueous solution
-
Madura, J. D.; Jorgensen, W. L. Ab Initio and Monte Carlo Calculations for a Nucleophilic Addition Reaction in the Gas Phase and in Aqueous Solution. J. Am. Chem. Soc. 1986, 108, 2517.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 2517
-
-
Madura, J.D.1
Jorgensen, W.L.2
-
4
-
-
0000049962
-
Computer modeling of the interactions of complex molecules
-
Kollman, P. A.; Merz, K. M., Jr. Computer Modeling of the Interactions of Complex Molecules. Acc. Chem. Res. 1990, 23, 246-252.
-
(1990)
Acc. Chem. Res.
, vol.23
, pp. 246-252
-
-
Kollman, P.A.1
Merz K.M., Jr.2
-
7
-
-
3743087318
-
Proposition for the acylation mechanism of serine proteases: A one step process?
-
Dive, G.; Dehareng, D.; Peeters, D. Proposition for the Acylation Mechanism of Serine Proteases: a One Step Process? Int. J. Quantum Chem. 1996, 58, 85.
-
(1996)
Int. J. Quantum Chem.
, vol.58
, pp. 85
-
-
Dive, G.1
Dehareng, D.2
Peeters, D.3
-
8
-
-
0001020921
-
Modeling enzyme reaction intermediates and transition states: Citrate synthase
-
Mulholland, A. J.; Richards, W. G. Modeling Enzyme Reaction Intermediates and Transition States: Citrate Synthase. J. Phys. Chem. B 1998, 102, 6635-6646.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 6635-6646
-
-
Mulholland, A.J.1
Richards, W.G.2
-
10
-
-
4243810035
-
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum-classical approaches
-
Åqvist, J.; Warshel, A. Simulation of Enzyme Reactions Using Valence Bond Force Fields and Other Hybrid Quantum-Classical Approaches. Chem. Rev. 1993, 93, 2523-2544.
-
(1993)
Chem. Rev.
, vol.93
, pp. 2523-2544
-
-
Åqvist, J.1
Warshel, A.2
-
11
-
-
0010099327
-
Simulation of chemical reactions in solution by a combination of classical and quantum mechanical approach
-
Hwang, J. K.; Pan, J. J. Simulation of Chemical Reactions in Solution by a Combination of Classical and Quantum Mechanical Approach. Chem. Phys. Lett. 1995, 243, 171-175.
-
(1995)
Chem. Phys. Lett.
, vol.243
, pp. 171-175
-
-
Hwang, J.K.1
Pan, J.J.2
-
12
-
-
0345199232
-
Classical trajectory mapping approach for simulations of chemical reactions in solution and in enzymes
-
Hwang, J. K.; Pan, J. J. Classical Trajectory Mapping Approach for Simulations of Chemical Reactions in Solution and in Enzymes. J. Phys. Chem. 1996, 100, 909-912.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 909-912
-
-
Hwang, J.K.1
Pan, J.J.2
-
13
-
-
0001655653
-
Multiconfigurational molecular-dynamics with quantum transitions-multiple proton-transfer reactions
-
Hammes-Schiffer, S. Multiconfigurational Molecular-Dynamics with Quantum Transitions-Multiple Proton-Transfer Reactions. J. Chem. Phys. 1996, 105, 2236-2246.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 2236-2246
-
-
Hammes-Schiffer, S.1
-
14
-
-
0011579213
-
Proton transport along water chains and NADH hydride transfer in solution
-
Decornez, H.; Drukker, K.; Hurley, M. M.; Hammes-Schiffer, S. Proton Transport Along Water Chains and NADH Hydride Transfer in Solution. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 533-543.
-
(1998)
Ber. Bunsen-ges. Phys. Chem.
, vol.102
, pp. 533-543
-
-
Decornez, H.1
Drukker, K.2
Hurley, M.M.3
Hammes-Schiffer, S.4
-
15
-
-
33748659289
-
Quantum-classical molecular dynamics simulations of proton-transfer processes in molecularcomplexes and in enzymes
-
Bala, P.; Grochowski, P.; Lesyng, B.; McCammon, J. A. Quantum-Classical Molecular Dynamics Simulations of Proton-Transfer Processes in MolecularComplexes and in Enzymes. J. Phys. Chem. 1996, 100, 2535-2545.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2535-2545
-
-
Bala, P.1
Grochowski, P.2
Lesyng, B.3
McCammon, J.A.4
-
16
-
-
0343178687
-
Density-functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions
-
Grochowski, P.; Lesyng, B.; Bala, P.; McCammon, J. A. Density-Functional Based Parametrization of a Valence Bond Method and Its Applications in Quantum-Classical Molecular Dynamics Simulations of Enzymatic Reactions. Int. J. Quantum Chem. 1996, 60, 1143-1164.
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 1143-1164
-
-
Grochowski, P.1
Lesyng, B.2
Bala, P.3
McCammon, J.A.4
-
17
-
-
0000321633
-
Quantum simulation of reaction dynamics by density matrix evolution
-
Berendsen, H. C.; Mavri, J. Quantum Simulation of Reaction Dynamics by Density Matrix Evolution. J. Phys. Chem. 1993, 97, 13464.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 13464
-
-
Berendsen, H.C.1
Mavri, J.2
-
18
-
-
0000473772
-
Calculation of the proton-transfer rate using density matrix evolution and molecular dynamics simulations: Inclusion of the proton excited states
-
Mavri, J.; Berendsen, H. C. Calculation of the Proton-Transfer Rate Using Density Matrix Evolution and Molecular Dynamics Simulations: Inclusion of the Proton Excited States. J. Phys. Chem. 1995, 99, 12711-12717.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 12711-12717
-
-
Mavri, J.1
Berendsen, H.C.2
-
19
-
-
84986527758
-
IMOMM-A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
-
Maseras, F.; Morokuma, K. IMOMM-A New Integrated ab initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States. J. Comput. Chem. 1995, 16, 1170-1179.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1170-1179
-
-
Maseras, F.1
Morokuma, K.2
-
20
-
-
31144441067
-
2 oxidative addition
-
2 Oxidative Addition. J. Phys. Chem. 1996, 100, 19357-19363.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19357-19363
-
-
Svensson, M.1
Humbel, S.2
Froese, R.J.3
Matsubara, T.4
Sieber, S.5
Morokuma, K.6
-
21
-
-
0000138517
-
An effective fragment method for modeling solvent effects in quantum mechanical calculations
-
Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. An Effective Fragment Method for Modeling Solvent Effects in Quantum Mechanical Calculations. J. Chem. Phys. 1996, 105, 1968-1986.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1968-1986
-
-
Day, P.N.1
Jensen, J.H.2
Gordon, M.S.3
Webb, S.P.4
Stevens, W.J.5
Krauss, M.6
Garmer, D.7
Basch, H.8
Cohen, D.9
-
22
-
-
0000317636
-
Study of small water clusters using the effective fragment potential model
-
Merill, G. N.; Gordon, M. S. Study of small water clusters using the effective fragment potential model. J. Phys. Chem. A 1998, 102, 2650-2657.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2650-2657
-
-
Merill, G.N.1
Gordon, M.S.2
-
23
-
-
0017100947
-
Theoretical studies of enzymatic reactions: Dielectric, electrostatic and steric stabilization of carbonium ion in the reaction of lysozyme
-
Warshel, A.; Levitt, M. Theoretical studies of enzymatic reactions: Dielectric, electrostatic and steric stabilization of carbonium ion in the reaction of Lysozyme. J. Mol. Biol. 1976, 703, 227-249.
-
(1976)
J. Mol. Biol.
, vol.703
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
24
-
-
84988053595
-
- exchange reaction and gas-phase protonation of polyethers
-
- Exchange Reaction and Gas-Phase Protonation of Polyethers. J. Comput. Chem. 1986, 7, 718-730.
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 718-730
-
-
Singh, U.C.1
Kollman, P.A.2
-
25
-
-
84986513644
-
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
-
Field, M. J.; Bash, P. A.; Karplus, M. A Combined Quantum Mechanical and Molecular Mechanical Potential for Molecular Dynamics Simulations. J. Comput. Chem. 1990, 11, 700-733.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
26
-
-
84962367344
-
Methods and applications of combined quantum mechanical and molecular mechanical potentials
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
-
Gao, J. Methods and applications of combined quantum mechanical and molecular mechanical potentials. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1996; Vol. 7, pp 119-185.
-
(1996)
Reviews in Computational Chemistry
, vol.7
, pp. 119-185
-
-
Gao, J.1
-
27
-
-
0001753666
-
Combined quantum mechanical and molecular mechanical approaches
-
Mordasini, T. Z.; Thiel, W. Combined Quantum Mechanical and Molecular Mechanical Approaches. Chimia 1998, 50, 288-291.
-
(1998)
Chimia
, vol.50
, pp. 288-291
-
-
Mordasini, T.Z.1
Thiel, W.2
-
29
-
-
2742608402
-
Computer simulation of zeolite structure and reactivity using embedded cluster methods
-
Sherwood, P.; de Vries, A. H.; Collins, S. J.; Greatbanks, S. P.; Burton, N. A.; Vincent, M. A.; Hillier, I. H. Computer Simulation of Zeolite Structure and Reactivity Using Embedded Cluster Methods. Faraday Discuss. 1997, 106, 79-92.
-
(1997)
Faraday Discuss.
, vol.106
, pp. 79-92
-
-
Sherwood, P.1
De Vries, A.H.2
Collins, S.J.3
Greatbanks, S.P.4
Burton, N.A.5
Vincent, M.A.6
Hillier, I.H.7
-
30
-
-
0001823270
-
Quantum mechanical molecular mechanical self-consistent madelung potential method for treatment of polar molecular crystals
-
Ferenczy, G. G.; Csonka, G. I.; Náray-Szabó, G.; Ángyán, J. G. Quantum Mechanical Molecular Mechanical Self-Consistent Madelung Potential Method for Treatment of Polar Molecular Crystals. J. Comput. Chem. 1998, 19, 38-50.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 38-50
-
-
Ferenczy, G.G.1
Csonka, G.I.2
Náray-Szabó, G.3
Ángyán, J.G.4
-
31
-
-
33748488437
-
Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs
-
Eichler, U.; Kölmel, C. M.; Sauer, J. Combining ab initio Techniques with Analytical Potential Functions for Structure Predictions of Large Systems: Method and Application to Crystalline Silica Polymorphs. J. Comput. Chem. 1997, 18, 463-477.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 463-477
-
-
Eichler, U.1
Kölmel, C.M.2
Sauer, J.3
-
32
-
-
37049074488
-
A theoretical study of hydrolysis by phospholipase A2: The catalytic role of the active site and substrate specificity
-
Waszkowycz, B.; Hillier, I. H.; Gensmantel, N.; Payling, D. W. A Theoretical Study of Hydrolysis by Phospholipase A2: The Catalytic Role of the Active Site and Substrate Specificity. J. Chem. Soc., Perkin Trans. 2 1990, 7, 1259-1268.
-
(1990)
J. Chem. Soc., Perkin Trans. 2
, vol.7
, pp. 1259-1268
-
-
Waszkowycz, B.1
Hillier, I.H.2
Gensmantel, N.3
Payling, D.W.4
-
33
-
-
11644294259
-
Hybrid ab initio quantum mechanics molecular mechanics calculations of free energy surfaces for enzymatic reactions: The nucleophilic attack in subtilisin
-
Bentzien, J.; Muller, R. P.; Florian, J.; Warshel, A. Hybrid ab initio Quantum Mechanics Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin. J. Phys. Chem. B 1998, 102, 2293-2301.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 2293-2301
-
-
Bentzien, J.1
Muller, R.P.2
Florian, J.3
Warshel, A.4
-
34
-
-
0001704148
-
Molecular dynamics and free energy perturbation study of hydride ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model
-
Cummins, P. L.; Gready, J. E. Molecular Dynamics and Free Energy Perturbation Study of Hydride Ion Transfer Step in Dihydrofolate Reductase Using Combined Quantum and Molecular Mechanical Model. J. Comput. Chem. 1998, 19, 977-988.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 977-988
-
-
Cummins, P.L.1
Gready, J.E.2
-
35
-
-
0031033361
-
Acetyl-CoA enolization in citrate synthase: A quantum mechanical molecular mechanical (QMMM) study
-
Mulholland, A. J.; Richards, W. G. Acetyl-CoA Enolization in Citrate Synthase: A Quantum Mechanical Molecular Mechanical (QMMM) Study. Proteins 1997, 27, 9-25.
-
(1997)
Proteins
, vol.27
, pp. 9-25
-
-
Mulholland, A.J.1
Richards, W.G.2
-
36
-
-
0025743628
-
Computer simulation and analysis of the reaction pathway of triosephosphate isomerase
-
Bash, P. A.; Field, M. J.; Davenport, R. C.; Petsko, G. A.; Ringe, D.; Karplus, M. Computer Simulation and Analysis of the Reaction Pathway of Triosephosphate Isomerase. Biochemistry 1991, 30, 5826-5832.
-
(1991)
Biochemistry
, vol.30
, pp. 5826-5832
-
-
Bash, P.A.1
Field, M.J.2
Davenport, R.C.3
Petsko, G.A.4
Ringe, D.5
Karplus, M.6
-
37
-
-
0031006738
-
The reaction pathway of the isomerization of D-xylose catalyzed by the enzyme D-xylose isomerase: A theoretical study
-
Hu, H.; Liu, H.; Shi, Y. The Reaction Pathway of the Isomerization of D-Xylose Catalyzed by the Enzyme D-Xylose Isomerase: A Theoretical Study. Proteins 1997, 27, 545-555.
-
(1997)
Proteins
, vol.27
, pp. 545-555
-
-
Hu, H.1
Liu, H.2
Shi, Y.3
-
38
-
-
0030598997
-
Combined quantum classical molecular dynamics study of the catalytic mechanism of HIV protease
-
Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. A Combined Quantum Classical Molecular Dynamics Study of the Catalytic Mechanism of HIV Protease. J. Mol. Biol. 1996, 261, 454-469.
-
(1996)
J. Mol. Biol.
, vol.261
, pp. 454-469
-
-
Liu, H.1
Müller-Plathe, F.2
Van Gunsteren, W.F.A.3
-
39
-
-
0032503591
-
Charge-transfer interactions in macromolecular systems: A new view of the protein water interface
-
Nadig, G.; Van Zant, L. C.; Dixon, S. L.; Merz, K. M., Jr. Charge-Transfer Interactions in Macromolecular Systems: A New View of the Protein Water Interface. J. Am. Chem. Soc. 1998, 120, 5593-5594.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 5593-5594
-
-
Nadig, G.1
Van Zant, L.C.2
Dixon, S.L.3
Merz K.M., Jr.4
-
40
-
-
4243723370
-
A quantum mechanical and molecular mechanical method based on CM1A charges: Applications to solvent effects on organic equilibria and reactions
-
Kaminski, G. A.; Jorgensen, W. L. A Quantum Mechanical and Molecular Mechanical Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions. J. Phys. Chem. B 1998, 102, 1787-1796.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 1787-1796
-
-
Kaminski, G.A.1
Jorgensen, W.L.2
-
41
-
-
0002367437
-
Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches
-
Bakowies, D.; Thiel, W. Semiempirical Treatment of Electrostatic Potentials and Partial Charges in Combined Quantum Mechanical and Molecular Mechanical Approaches. J. Comput. Chem. 1996, 17, 87-108.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 87-108
-
-
Bakowies, D.1
Thiel, W.2
-
42
-
-
0000049872
-
Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations
-
Eurenius, K. P.; Chatfield, D. C.; Brooks, B. R.; Hodoscek, M. Enzyme Mechanisms with Hybrid Quantum and Molecular Mechanical Potentials. I. Theoretical Considerations. Int. J. Quantum Chem. 1996, 60, 1189-1200.
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 1189-1200
-
-
Eurenius, K.P.1
Chatfield, D.C.2
Brooks, B.R.3
Hodoscek, M.4
-
43
-
-
0345713551
-
Hybrid models for combined quantum mechanical and molecular mechanical approaches
-
Bakowies, D.; Thiel, W. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches. J. Phys. Chem. 1996, 100, 10580-10594.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10580-10594
-
-
Bakowies, D.1
Thiel, W.2
-
44
-
-
0027023534
-
Simulation analysis of triose phosphate isomerase: Conformational transition and catalysis
-
Karplus, M.; Evanseck, J. D.; Joseph, D.; Bash, P. A.; Field, M. J. Simulation Analysis of Triose Phosphate Isomerase: Conformational Transition and Catalysis. Faraday Discuss. 1992, 93, 239-248.
-
(1992)
Faraday Discuss.
, vol.93
, pp. 239-248
-
-
Karplus, M.1
Evanseck, J.D.2
Joseph, D.3
Bash, P.A.4
Field, M.J.5
-
45
-
-
0347683833
-
Tetrahedral intermediate formation in the acylation step of acetylcholinesterases: A combined quantum chemical and molecular mechanical model
-
Vasilyev, V. V. Tetrahedral Intermediate Formation in the Acylation Step of Acetylcholinesterases: A Combined Quantum Chemical and Molecular Mechanical Model. Theochem 1994, 110, 129-141.
-
(1994)
Theochem
, vol.110
, pp. 129-141
-
-
Vasilyev, V.V.1
-
46
-
-
0029105327
-
Combined quantum and molecular mechanical study of DNA cross-linking by nitrous acid
-
Elcock, A. H.; Lyne, P. D.; Mulholland, A. J.; Nandra, A.; Richards, W. G. Combined Quantum and Molecular Mechanical Study of DNA Cross-Linking by Nitrous Acid. J. Am. Chem. Soc. 1995, 117, 4706-4707.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4706-4707
-
-
Elcock, A.H.1
Lyne, P.D.2
Mulholland, A.J.3
Nandra, A.4
Richards, W.G.5
-
47
-
-
0031576658
-
Catalytic mechanism of the enzyme papain: Predictions with a hybrid quantum mechanicalmolecular mechanical potential
-
Harrison, M. J.; Burton, N. A.; Hillier, I. H. Catalytic Mechanism of the Enzyme Papain: Predictions with a Hybrid Quantum MechanicalMolecular Mechanical Potential. J. Am. Chem. Soc. 1997, 119, 12285-12291.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12285-12291
-
-
Harrison, M.J.1
Burton, N.A.2
Hillier, I.H.3
-
48
-
-
0030887896
-
Simulation of the enzyme reaction mechanism of malate dehydrogenase
-
Cunningham, M. A.; Ho, L. L.; Nguyen, D. T.; Gillilan, R. E.; Bash, P. A. Simulation of the Enzyme Reaction Mechanism of Malate Dehydrogenase. Biochemistry 1997, 36, 4800-4816.
-
(1997)
Biochemistry
, vol.36
, pp. 4800-4816
-
-
Cunningham, M.A.1
Ho, L.L.2
Nguyen, D.T.3
Gillilan, R.E.4
Bash, P.A.5
-
49
-
-
0031193019
-
Hybrid quantum and molecular mechanical (QM/MM) studies on the pyruvate to L-lactate interconversion in L-lactate dehydrogenase
-
Ranganathan, S.; Gready, J. E. Hybrid Quantum and Molecular Mechanical (QM/MM) Studies on the Pyruvate to L-Lactate Interconversion in L-Lactate Dehydrogenase. J. Phys. Chem. B 1997, 101, 5614-5618.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 5614-5618
-
-
Ranganathan, S.1
Gready, J.E.2
-
50
-
-
0032498827
-
Catalytic mechanism of aldose reductase studied by the combined potentials of quantum mechanics and molecular mechanics
-
Lee, Y. S.; Hodoscek, M.; Brooks, B. R.; Kador, P. F. Catalytic Mechanism of Aldose Reductase Studied by the Combined Potentials of Quantum Mechanics and Molecular Mechanics. Biophys. Chem. 1998, 70, 203-216.
-
(1998)
Biophys. Chem.
, vol.70
, pp. 203-216
-
-
Lee, Y.S.1
Hodoscek, M.2
Brooks, B.R.3
Kador, P.F.4
-
51
-
-
0032577020
-
Walden-inversion-enforced transition state stabilization in a protein tyrosine phosphatase
-
Alhambra, C.; Wu, L.; Zhang, Z. Y.; Gao, J. L. Walden-Inversion-Enforced Transition State Stabilization in a Protein Tyrosine Phosphatase. J. Am. Chem. Soc. 1998, 120, 3858-3866.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3858-3866
-
-
Alhambra, C.1
Wu, L.2
Zhang, Z.Y.3
Gao, J.L.4
-
52
-
-
2642622572
-
Combined ab initio and free energy calculations to study reactions in enzymes and solution: Amide hydrolysis in trypsin and aqueous solution
-
Stanton, R. V.; Perakyla, M.; Bakowies, D.; Kollman, P. A. Combined ab initio and Free Energy Calculations to Study Reactions in Enzymes and Solution: Amide Hydrolysis in Trypsin and Aqueous Solution. J. Am. Chem. Soc. 1998, 120, 3448-3457.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3448-3457
-
-
Stanton, R.V.1
Perakyla, M.2
Bakowies, D.3
Kollman, P.A.4
-
53
-
-
84986492373
-
Quantum mechanical computations on very large molecular systems: The local self consistent field method
-
Thery, V.; Rinaldi, D.; Rivail, J.-L.; Maigret, B.; Ferenczy, G. G. Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self Consistent Field Method. J. Comput. Chem. 1994, 15, 269-282.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 269-282
-
-
Thery, V.1
Rinaldi, D.2
Rivail, J.-L.3
Maigret, B.4
Ferenczy, G.G.5
-
54
-
-
0002083815
-
Hybrid classical quantum force field for modeling very large molecules
-
Monard, G.; Loos, M.; Thery, V.; Baka, K.; Rivail, J.-L. Hybrid Classical Quantum Force Field for Modeling Very Large Molecules. Int. J. Quantum Chem. 1996, 50, 153-159.
-
(1996)
Int. J. Quantum Chem.
, vol.50
, pp. 153-159
-
-
Monard, G.1
Loos, M.2
Thery, V.3
Baka, K.4
Rivail, J.-L.5
-
55
-
-
0030573150
-
Quantum-chemical computations on parts of large molecules: The ab initio local self consistent field method
-
Assfeld, X.; Rivail, J.-L. Quantum-Chemical Computations on Parts of Large Molecules: The ab initio Local Self Consistent Field Method. Chem. Phys. Lett. 1996, 263, 100-106.
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 100-106
-
-
Assfeld, X.1
Rivail, J.-L.2
-
56
-
-
3743088634
-
Modification of the local self-consistent field method for modeling surface reactivity of covalent solids
-
Gorb, L. G.; Rivail, J.-L.; Thery, V.; Rinaldi, D. Modification of the Local Self-Consistent Field Method for Modeling Surface Reactivity of Covalent Solids. Int. J. Quantum Chem. 1996, 60, 313-324.
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 313-324
-
-
Gorb, L.G.1
Rivail, J.-L.2
Thery, V.3
Rinaldi, D.4
-
57
-
-
0345631184
-
A quantum chemical approach to reactions in biomolecules
-
Reuter, N.; Loos, M.; Monard, G.; Cartier, A.; Maigret, B.; Rivail, J.-L. A Quantum Chemical Approach to Reactions in Biomolecules. Mol. Eng. 1997, 7, 349-365.
-
(1997)
Mol. Eng.
, vol.7
, pp. 349-365
-
-
Reuter, N.1
Loos, M.2
Monard, G.3
Cartier, A.4
Maigret, B.5
Rivail, J.-L.6
-
58
-
-
0001034236
-
The role of menthyl group in catalyzed asymmetric Diels-Alder reactions. A combined quantum mechanics molecular mechanics study
-
Salvatella, L.; Mokrane, A.; Cartier, A.; Ruiz-López, M. F. The Role of Menthyl Group in Catalyzed Asymmetric Diels-Alder Reactions. A Combined Quantum Mechanics Molecular Mechanics Study. J. Org. Chem. 1998, 63, 4464-4670.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 4464-4670
-
-
Salvatella, L.1
Mokrane, A.2
Cartier, A.3
Ruiz-López, M.F.4
-
59
-
-
0039994070
-
Combined AM1/MM3 computations on organic systems: The Diels-Alder reaction as a test case
-
Salvatella, L.; Mokrane, A.; Cartier, A.; Ruiz-López, M. F. Combined AM1/MM3 computations on organic systems: the Diels-Alder reaction as a test case. Chem. Phys. Lett. 1998, 296, 239-244.
-
(1998)
Chem. Phys. Lett.
, vol.296
, pp. 239-244
-
-
Salvatella, L.1
Mokrane, A.2
Cartier, A.3
Ruiz-López, M.F.4
-
60
-
-
0032475433
-
Modeling of peptide hydrolysis by thermolysin. A semiempirical and QM/MM study
-
Antonczak, S.; Monard, G.; Ruiz-López, M. F.; Rivail, J.-L. Modeling of Peptide Hydrolysis by Thermolysin. A Semiempirical and QM/MM Study. J. Am. Chem. Soc. 1998, 120, 8825-8833.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 8825-8833
-
-
Antonczak, S.1
Monard, G.2
Ruiz-López, M.F.3
Rivail, J.-L.4
-
61
-
-
0000411659
-
A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/ MM calculations
-
Gao, J.; Amara, P.; Alhambra, C.; Field, M. J. A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/ MM Calculations. J. Phys. Chem. A 1998, 102, 4714-4721.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 4714-4721
-
-
Gao, J.1
Amara, P.2
Alhambra, C.3
Field, M.J.4
-
62
-
-
0345631183
-
-
Ph.D. Thesis, University of Zurich
-
Antes, I. Ph.D. Thesis, University of Zurich, 1998.
-
(1998)
-
-
Antes, I.1
-
64
-
-
0344336675
-
-
Oral communication
-
Hodoscek, M. Oral communication.
-
-
-
Hodoscek, M.1
-
65
-
-
0001067597
-
Force field design for metalloproteins
-
Hoops, S. C.; Anderson, K. W.; Merz, K. M., Jr. Force Field Design for Metalloproteins. J. Am. Chem. Soc. 1991, 113, 8262-8270.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 8262-8270
-
-
Hoops, S.C.1
Anderson, K.W.2
Merz K.M., Jr.3
-
66
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
Rappé, A. K.; Casewit, C. J.; Colwell, K.; Goddard, W. UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.3
Goddard, W.4
-
67
-
-
0029115487
-
Zinc binding in proteins and solution: A simple but accurate nonbonded representation
-
Stole, R. H.; Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation. Proteins 1995, 23, 12-31.
-
(1995)
Proteins
, vol.23
, pp. 12-31
-
-
Stole, R.H.1
Karplus, M.2
-
68
-
-
26744445949
-
Dynamic force field models: Molecular dynamics simulations of human carbonic anhydrase II using a quantum mechanicalmolecular mechanical coupled potential
-
Hartsough, D. S.; Merz, K. M., Jr. Dynamic Force Field Models: Molecular Dynamics Simulations of Human Carbonic Anhydrase II Using a Quantum MechanicalMolecular Mechanical Coupled Potential. J. Phys. Chem. 1995, 99, 11266-11275.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 11266-11275
-
-
Hartsough, D.S.1
Merz K.M., Jr.2
-
70
-
-
4143104515
-
Semiempirical molecular-orbital calculations with linear system size scaling
-
Dixon, S. L.; Merz, K. M., Jr. Semiempirical Molecular-Orbital Calculations with Linear System Size Scaling. J. Chem. Phys. 1996, 104, 6643-6649.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 6643-6649
-
-
Dixon, S.L.1
Merz K.M., Jr.2
-
71
-
-
0043144732
-
A density matrix divide-and-conquer approach for electronic structure calculations of large molecules
-
Yang, W.; Lee, T.-S. A Density Matrix Divide-and-Conquer Approach for Electronic Structure Calculations of Large Molecules. J. Chem. Phys. 1995, 103, 5674.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 5674
-
-
Yang, W.1
Lee, T.-S.2
-
72
-
-
0001131626
-
Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations
-
Stewart, J. P. Application of Localized Molecular Orbitals to the Solution of Semiempirical Self-Consistent Field Equations. Int. J. Quantum Chem. 1996, 58, 133-146.
-
(1996)
Int. J. Quantum Chem.
, vol.58
, pp. 133-146
-
-
Stewart, J.P.1
-
73
-
-
0000876466
-
Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousand of atoms
-
Daniels, A. D.; Millam, J. M.; Scuseria, G. E. Semiempirical Methods with Conjugate Gradient Density Matrix Search to Replace Diagonalization for Molecular Systems Containing Thousand of Atoms. J. Chem. Phys. 1997, 107, 425-431.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 425-431
-
-
Daniels, A.D.1
Millam, J.M.2
Scuseria, G.E.3
|