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Volumn 32, Issue 10, 1999, Pages 904-911

Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTIC METHOD; ARTICLE; CATALYSIS; ENZYME ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; QUANTUM MECHANICS; REACTION ANALYSIS;

EID: 0032711930     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar970218z     Document Type: Article
Times cited : (336)

References (73)
  • 3
    • 33845376416 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 15
    • 33748659289 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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
  • 22
    • 0000317636 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • - 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 30
    • 0001823270 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 58
    • 0001034236 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • Ph.D. Thesis, University of Zurich
    • Antes, I. Ph.D. Thesis, University of Zurich, 1998.
    • (1998)
    • Antes, I.1
  • 64
    • 0344336675 scopus 로고    scopus 로고
    • Oral communication
    • Hodoscek, M. Oral communication.
    • Hodoscek, M.1
  • 66
    • 0042041206 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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


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