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Volumn 9, Issue , 1998, Pages 131-159

Some Biological Applications of Semiempirical MO Theory

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EID: 0010035924     PISSN: 09282866     EISSN: None     Source Type: Journal    
DOI: 10.1007/0-306-46857-3_8     Document Type: Article
Times cited : (9)

References (122)
  • 1
    • 84986533284 scopus 로고
    • NDDO fragment self-consistent field approximation for large electronic systems
    • Ferenczy, G.G., Rivail, J.-L., Surján P.R. and Náray-Szab!o, G., NDDO fragment self-consistent field approximation for large electronic systems, J. Comput. Chem., 13 (1992) 830-837.
    • (1992) J. Comput. Chem. , vol.13 , pp. 830-837
    • Ferenczy, G.G.1    Rivail, J.-L.2    Surján, P.R.3    Náray-Szablo, G.4
  • 2
    • 0000858823 scopus 로고
    • Towards a molecular orbital method for the conformational analysis of very large biomolecules
    • Náray-Szab!o, G., Towards a molecular orbital method for the conformational analysis of very large biomolecules, Acta Phys. Acad. Sci. Hung., 40 (1976) 261-273.
    • (1976) Acta Phys. Acad. Sci. Hung. , vol.40 , pp. 261-273
    • Náray-Szablo, G.1
  • 3
    • 0001131626 scopus 로고    scopus 로고
    • Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations
    • Stewart, J.J.P., Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations, Int. J. Quant. Chem., 58 (1996) 133-146.
    • (1996) Int. J. Quant. Chem. , vol.58 , pp. 133-146
    • Stewart, J.J.P.1
  • 4
    • 0009420401 scopus 로고
    • Analytical energy gradients and geometry optimisation in the divide-and-conquer methods for large molecules
    • Zhao, Q. and Yang, W., Analytical energy gradients and geometry optimisation in the divide-and-conquer methods for large molecules, J. Chem. Phys., 102 (1995) 9598-9603.
    • (1995) J. Chem. Phys. , vol.102 , pp. 9598-9603
    • Zhao, Q.1    Yang, W.2
  • 5
    • 0043144732 scopus 로고
    • A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules
    • Yang, W. and Lee, T.-S., A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules, J. Chem. Phys., 103 (1995) 5674-5678.
    • (1995) J. Chem. Phys. , vol.103 , pp. 5674-5678
    • Yang, W.1    Lee, T.-S.2
  • 6
    • 0013357779 scopus 로고    scopus 로고
    • Linear scaling semiempirical quantum calculations of macromolecules
    • Lee, T.-S., York, D.M. and Yang, W., Linear scaling semiempirical quantum calculations of macromolecules, J. Chem. Phys., 105 (1996) 2744-2750.
    • (1996) J. Chem. Phys. , vol.105 , pp. 2744-2750
    • Lee, T.-S.1    York, D.M.2    Yang, W.3
  • 7
    • 4143104515 scopus 로고    scopus 로고
    • Semiempirical molecular orbital calculations with linear system size scaling
    • Dixon, S.L. and Merz, Jr., K.M., Semiempirical molecular orbital calculations with linear system size scaling, J. Chem. Phys., 104 (1996) 6643-6649.
    • (1996) J. Chem. Phys. , vol.104 , pp. 6643-6649
    • Dixon, S.L.1    Merz Jr., K.M.2
  • 9
    • 0002934876 scopus 로고    scopus 로고
    • Achieving linear scaling for the electronic Coulomb problem
    • Strain, M.C., Scuseria, G.E. and Frisch, M.J., Achieving linear scaling for the electronic Coulomb problem, Science 271 (1996) 51-53.
    • (1996) Science , vol.271 , pp. 51-53
    • Strain, M.C.1    Scuseria, G.E.2    Frisch, M.J.3
  • 10
    • 0027459475 scopus 로고
    • Atomic resolution (0.83 Angstr/om) crystal structure of the hydrophobicprotein crambin at 130 K
    • Teeter, M.M., Roe, S.M. and Heo, N.H., Atomic resolution (0.83 Angstr/om) crystal structure of the hydrophobicprotein crambin at 130 K, J. Mol. Biol., 230 (1993) 292-311.
    • (1993) J. Mol. Biol. , vol.230 , pp. 292-311
    • Teeter, M.M.1    Roe, S.M.2    Heo, N.H.3
  • 11
    • 0001612915 scopus 로고
    • Crystallographic refinement of the structure of bovine pancreatic trypsin inhibitor at 1.5 Å resolution
    • Deisenhofer, J., Crystallographic refinement of the structure of bovine pancreatic trypsin inhibitor at 1.5 Å resolution, Acta Crystallograph. B, 31 (1975) 238-250.
    • (1975) Acta Crystallograph. B , vol.31 , pp. 238-250
    • Deisenhofer, J.1
  • 13
    • 84961980743 scopus 로고
    • COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradients
    • Klamt, A. and Schürmann, G., COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradients, Perkin Trans., 2 (1993) 799-805.
    • (1993) Perkin Trans. , vol.2 , pp. 799-805
    • Klamt, A.1    Schürmann, G.2
  • 14
    • 84962376525 scopus 로고
    • Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of salvation
    • Troung, T.N. and Stephanovich, E.V., Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of salvation, J. Chem. Phys., 103 (1995) 3709-3717.
    • (1995) J. Chem. Phys. , vol.103 , pp. 3709-3717
    • Troung, T.N.1    Stephanovich, E.V.2
  • 15
    • 84961976147 scopus 로고
    • Incorporation of solvent effects into density functional calculations of molecular energies and geometrics
    • Andzelm, J., Kölmel, C. and Klamt, A., Incorporation of solvent effects into density functional calculations of molecular energies and geometrics, J. Chem. Phys., 103 (1995) 9312-9320.
    • (1995) J. Chem. Phys. , vol.103 , pp. 9312-9320
    • Andzelm, J.1    Kölmel, C.2    Klamt, A.3
  • 17
    • 0017100947 scopus 로고
    • Theoretical studies of enzymic reactions: 1. Dielectric electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
    • Warshel, A. and Levitt, M., Theoretical studies of enzymic reactions: 1. Dielectric electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, J. Mol. Biol., 103 (1976) 227-235.
    • (1976) J. Mol. Biol. , vol.103 , pp. 227-235
    • Warshel, A.1    Levitt, M.2
  • 18
    • 84986513644 scopus 로고
    • A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulation
    • Field, M.J., Bash, P.A. and Karplus, M., A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulation, J. Comput. Chem., 11 (1990) 700-733.
    • (1990) J. Comput. Chem. , vol.11 , pp. 700-733
    • Field, M.J.1    Bash, P.A.2    Karplus, M.3
  • 19
    • 84990727004 scopus 로고
    • A combined quantum chemical molecular mechanical study of hydrogen bonded systems
    • Vasiyev, V.V., Bliznyuk, A.A. and Voityuk, A.A., A combined quantum chemical molecular mechanical study of hydrogen bonded systems, Int. J. Quant. Chem., 44 (1992) 897-930.
    • (1992) Int. J. Quant. Chem. , vol.44 , pp. 897-930
    • Vasiyev, V.V.1    Bliznyuk, A.A.2    Voityuk, A.A.3
  • 20
    • 84986492373 scopus 로고
    • Quantum mechanical computations on very large systems: The local self-consistent field method
    • Théry, V., Rinaldi, D., Rivail, J.-L., Maigret, B. and Ferenczy, G.J., Quantum mechanical computations on very large systems: The local self-consistent field method, J. Comput. Chem., 15 (1994) 269-282.
    • (1994) J. Comput. Chem. , vol.15 , pp. 269-282
    • Théry, V.1    Rinaldi, D.2    Rivail, J.-L.3    Maigret, B.4    Ferenczy, G.J.5
  • 21
    • 0242395926 scopus 로고
    • The nature of K+/crown ether interactions: A hybrid quantum mechanical-molecular mechanical study
    • Thompson, M.A., Glendening E.D. and Feller, D., The nature of K+/crown ether interactions: A hybrid quantum mechanical-molecular mechanical study, J. Phys. Chem., 98 (1994) 10465-10476.
    • (1994) J. Phys. Chem. , vol.98 , pp. 10465-10476
    • Thompson, M.A.1    Glendening, E.D.2    Feller, D.3
  • 22
    • 0000151568 scopus 로고
    • Excited states of the bacteriochlorophyll 6 dimer of rhodopseudomonas viridis: A QM/MM study of the photosynthetic reaction center that includes MM polarisation
    • Thompson, M.A. and Schenter, G.K. Excited states of the bacteriochlorophyll 6 dimer of rhodopseudomonas viridis: A QM/MM study of the photosynthetic reaction center that includes MM polarisation, J. Phys. Chem., 99 (1995) 6374-6386.
    • (1995) J. Phys. Chem. , vol.99 , pp. 6374-6386
    • Thompson, M.A.1    Schenter, G.K.2
  • 23
    • 0345713551 scopus 로고    scopus 로고
    • Hybrid models for combined quantum mechanical and molecular mechanical approaches
    • Bakowies, D. and Thiel, W., Hybrid models for combined quantum mechanical and molecular mechanical approaches, J. Phys. Chem., 100 (1996) 10580-10594.
    • (1996) J. Phys. Chem. , vol.100 , pp. 10580-10594
    • Bakowies, D.1    Thiel, W.2
  • 24
    • 1542601336 scopus 로고    scopus 로고
    • Alex, A., Beck, B., Lanig, H., Rauhut, G. and Clark, T. (paper in preparation)
    • Alex, A., Beck, B., Lanig, H., Rauhut, G. and Clark, T. (paper in preparation).
  • 25
    • 84986517314 scopus 로고    scopus 로고
    • An examination of a density functional/molecular mechanical coupled potential
    • Stanton, R.V., Hartsough, D.S. and Merz, Jr., K.M., An examination of a density functional/molecular mechanical coupled potential, J. Comput. Chem., 16 (1996) 113-128.
    • (1996) J. Comput. Chem. , vol.16 , pp. 113-128
    • Stanton, R.V.1    Hartsough, D.S.2    Merz Jr., K.M.3
  • 26
    • 0001410039 scopus 로고
    • Simulation of MC-SCF results on covalent organic multibonds reactions: Molecular mechanics with valence bond (MM-VB)
    • Bernardi, F., Olivucci, M. and Robb. M.A., Simulation of MC-SCF results on covalent organic multibonds reactions: Molecular mechanics with valence bond (MM-VB), J. Am. Chem. Soc., 114 (1992) 1606-1616.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 1606-1616
    • Bernardi, F.1    Olivucci, M.2    Robb, M.A.3
  • 27
    • 4243810035 scopus 로고
    • Simulation of enzyme reactions using valence bond force fields and other hybrid quantum classical approaches
    • Aqvist, J. and Warshel, A., Simulation of enzyme reactions using valence bond force fields and other hybrid quantum classical approaches, Chem. Rev., 93 (1993) 2523-2530.
    • (1993) Chem. Rev. , vol.93 , pp. 2523-2530
    • Aqvist, J.1    Warshel, A.2
  • 28
    • 84988053595 scopus 로고
    • - exchange reaction and gas phase protonation of polyethers
    • - exchange reaction and gas phase protonation of polyethers, J. Comput. Chem., 7 (1986) 718-730.
    • (1986) J. Comput. Chem. , vol.7 , pp. 718-730
    • Singh, U.C.1    Kollman, P.A.2
  • 29
    • 0024821263 scopus 로고
    • Molecular mechanics: The MM3 force field for hydrocarbons 1
    • Allinger, N.L., Yuh, Y.H. and Lii, J.-H., Molecular mechanics: The MM3 force field for hydrocarbons 1, J. Am. Chem. Soc., 111 (1989) 8551-8582.
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 8551-8582
    • Allinger, N.L.1    Yuh, Y.H.2    Lii, J.-H.3
  • 32
    • 33845283509 scopus 로고
    • Free energy perturbation method for chemical reactions in the condensed phase: A dynamical approach based on a combined quantum and molecular mechanics potential
    • Bash, P.A., Field, M.J. and Karplus, M., Free energy perturbation method for chemical reactions in the condensed phase: A dynamical approach based on a combined quantum and molecular mechanics potential, J. Am. Chem. Soc., 109 (1987) 8092-8094.
    • (1987) J. Am. Chem. Soc. , vol.109 , pp. 8092-8094
    • Bash, P.A.1    Field, M.J.2    Karplus, M.3
  • 33
    • 0000433639 scopus 로고
    • Absolute free energy of solution from Monte Carlo simulations using combined quantum and molecular mechanical potentials
    • Gao, J., Absolute free energy of solution from Monte Carlo simulations using combined quantum and molecular mechanical potentials, J. Phys. Chem., 96 (1992) 537-540.
    • (1992) J. Phys. Chem. , vol.96 , pp. 537-540
    • Gao, J.1
  • 34
    • 0027125907 scopus 로고
    • A priori evaluation of aqueous polarization effects through Monte Carlo QM/MM simulations
    • Gao, J. and Xia, X., A priori evaluation of aqueous polarization effects through Monte Carlo QM/MM simulations, Science, 258 (1992) 631-635.
    • (1992) Science , vol.258 , pp. 631-635
    • Gao, J.1    Xia, X.2
  • 35
    • 0001425665 scopus 로고
    • Aqueous basicity of the carboxylate lone pairs and the C-O barrier in acetic acids: A combined quantum and statistical mechanical study
    • Gao, J. and Pavelites, J.J., Aqueous basicity of the carboxylate lone pairs and the C-O barrier in acetic acids: A combined quantum and statistical mechanical study, J. Am. Chem. Soc., 114 (1992) 1912-1914.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 1912-1914
    • Gao, J.1    Pavelites, J.J.2
  • 36
    • 0001491955 scopus 로고
    • Hybrid quantum and molecular mechanical simulations: An alternative avenue to solvent effects in organic chemistry
    • Gao, J., Hybrid quantum and molecular mechanical simulations: An alternative avenue to solvent effects in organic chemistry. Acc. Chem. Res., 27 (1993) 298-305.
    • (1993) Acc. Chem. Res. , vol.27 , pp. 298-305
    • Gao, J.1
  • 37
    • 84962459967 scopus 로고
    • Induced dipole moments and atomic charges based on average electrostatic potentials in aqueous solution
    • Gao, J., Luque, F.J. and Orozco, M., Induced dipole moments and atomic charges based on average electrostatic potentials in aqueous solution, J. Chem. Phys., 98 (1993) 2975-2982.
    • (1993) J. Chem. Phys. , vol.98 , pp. 2975-2982
    • Gao, J.1    Luque, F.J.2    Orozco, M.3
  • 38
    • 0000078321 scopus 로고
    • Potential of mean force for the isomerization of DMF in aqueous solution: A Monte Carlo QM/MM simulation study
    • Gao, J., Potential of mean force for the isomerization of DMF in aqueous solution: A Monte Carlo QM/MM simulation study, J. Am. Chem. Soc., 115 (1993) 2930-2935.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 2930-2935
    • Gao, J.1
  • 39
    • 2642650230 scopus 로고
    • 2 reaction in aqueous solution
    • 2 reaction in aqueous solution, J. Am. Chem. Soc., 115 (1993) 9667-9675.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 9667-9675
    • Gao, J.1    Xia, X.2
  • 40
    • 0001458468 scopus 로고
    • Calculation of salvation free energies using a density functional molecular dynamics coupled potential
    • Stanton, R.V., Hartsough, D.S. and Merz, Jr., K.M., Calculation of salvation free energies using a density functional molecular dynamics coupled potential, J. Phys. Chem., 97 (1993) 11868-11870.
    • (1993) J. Phys. Chem. , vol.97 , pp. 11868-11870
    • Stanton, R.V.1    Hartsough, D.S.2    Merz Jr., K.M.3
  • 41
    • 0000703656 scopus 로고
    • Combined QM/MM simulation study of the Claisen rearrangement of allyl vinyl ether in aqueous solution
    • Gao, J., Combined QM/MM simulation study of the Claisen rearrangement of allyl vinyl ether in aqueous solution, J. Am. Chem. Soc., 116 (1994) 1563-1564.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 1563-1564
    • Gao, J.1
  • 42
    • 84986435803 scopus 로고
    • Combined molecular mechanical and quantum mechanical potential study of a nucleophilic addition reaction in solution
    • Liu, H. and Shi, Y., Combined molecular mechanical and quantum mechanical potential study of a nucleophilic addition reaction in solution, J. Comput. Chem., 15 (1994) 1311-1318.
    • (1994) J. Comput. Chem. , vol.15 , pp. 1311-1318
    • Liu, H.1    Shi, Y.2
  • 43
    • 36449000163 scopus 로고
    • A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxy ethane
    • Liu, H., Müller-Plathe, F. and Van Gunsteren, W.F., A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxy ethane, J. Chem. Phys., 102 (1995) 1722-1730.
    • (1995) J. Chem. Phys. , vol.102 , pp. 1722-1730
    • Liu, H.1    Müller-Plathe, F.2    Van Gunsteren, W.F.3
  • 45
    • 0001294368 scopus 로고
    • Quantum free energy perturbation study within a PM3/MM coupled potential
    • Stanton, R.V., Little, L.R. and Merz, Jr., K.M., Quantum free energy perturbation study within a PM3/MM coupled potential, J. Phys. Chem., 99 (1995) 483-486.
    • (1995) J. Phys. Chem. , vol.99 , pp. 483-486
    • Stanton, R.V.1    Little, L.R.2    Merz Jr., K.M.3
  • 46
    • 0029274588 scopus 로고
    • Hybrid quantum mechanical/molecular mechanical force field development for large flexible molecules: A molecular dynamics study of 18-crown-6
    • Thompson, M.A., Hybrid quantum mechanical/molecular mechanical force field development for large flexible molecules: A molecular dynamics study of 18-crown-6, J. Phys. Chem., 99 (1995) 4794-4804.
    • (1995) J. Phys. Chem. , vol.99 , pp. 4794-4804
    • Thompson, M.A.1
  • 47
    • 0025882959 scopus 로고
    • Structure of the triosephosphate isomerase phosphoglycolohydroxamate complex: An analog of the intermediate on the reaction pathway
    • Bash, P.A., Field. MJ., Davenport, R.C., Petsko, G.A., Ringe, D. and Karplus, M., Structure of the triosephosphate isomerase phosphoglycolohydroxamate complex: An analog of the intermediate on the reaction pathway, Biochemistry, 30 (1991) 5821-5826.
    • (1991) Biochemistry , vol.30 , pp. 5821-5826
    • Bash, P.A.1    Field, M.J.2    Davenport, R.C.3    Petsko, G.A.4    Ringe, D.5    Karplus, M.6
  • 48
    • 37049080112 scopus 로고
    • Combined quantum mechanical-molecular mechanical study of catalysis by the enzyme phospholipase A2: An investigation of the potential-energy surface for amide hydrolysis
    • Waszkowycz, B., Millier, I.H., Gensmantel, N. and Payling, D.W., Combined quantum mechanical-molecular mechanical study of catalysis by the enzyme phospholipase A2: An investigation of the potential-energy surface for amide hydrolysis, J. Chem. Soc., Perkin Trans. 2 (1991) 225-2032.
    • (1991) J. Chem. Soc., Perkin Trans. , vol.2 , pp. 225-2032
    • Waszkowycz, B.1    Millier, I.H.2    Gensmantel, N.3    Payling, D.W.4
  • 49
    • 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, J. Mol. Struct. (THEOCHEM), 304 (1994) 129-141.
    • (1994) J. Mol. Struct. (THEOCHEM) , vol.304 , pp. 129-141
    • Vasilyev, V.V.1
  • 50
    • 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. and Richards, W.G., Combined quantum and molecular mechanical study of DNA cross-linking by nitrous acid, J. Am. Chem. Soc., 117 (1995) 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
  • 51
    • 26744445949 scopus 로고
    • Dynamic force field models: Molecular dynamics simulations of human carbonic anhydrase II using a quantum mechanical/molecular mechanical coupled potential
    • Hartsough, D.S. and Merz, Jr., K.M., Dynamic force field models: Molecular dynamics simulations of human carbonic anhydrase II using a quantum mechanical/molecular mechanical coupled potential, J. Phys. Chem., 99 (1995) 11266-11275.
    • (1995) J. Phys. Chem. , vol.99 , pp. 11266-11275
    • Hartsough, D.S.1    Merz Jr., K.M.2
  • 52
    • 0001173662 scopus 로고
    • Über Schwingungen in Raumgittern
    • Born, M. and Von Karman, T., Über Schwingungen in Raumgittern, Physik. Z., 13 (1912) 297-309.
    • (1912) Physik. Z. , vol.13 , pp. 297-309
    • Born, M.1    Von Karman, T.2
  • 53
    • 36749119973 scopus 로고
    • Deformable stochastic boundaries in molecular dynamics
    • Brooks, III. C.L. and Karplus, M., Deformable stochastic boundaries in molecular dynamics, J. Chem. Phys., 79 (1983) 6312-6325.
    • (1983) J. Chem. Phys. , vol.79 , pp. 6312-6325
    • Brooks III, C.L.1    Karplus, M.2
  • 54
    • 0023651188 scopus 로고
    • Trysinogen-trypsin transition: A molecular dynamics study of induced conformational change in the activation domain
    • Brünger, A.T., Huber, R. and Karplus, M., Trysinogen-trypsin transition: A molecular dynamics study of induced conformational change in the activation domain, Biochemistry, 26 (1987) 5153-5164.
    • (1987) Biochemistry , vol.26 , pp. 5153-5164
    • Brünger, A.T.1    Huber, R.2    Karplus, M.3
  • 55
    • 0007161912 scopus 로고
    • Ab initio calculations on large molecules using molecular fragments: Unrestricted Hartree Fock calculations on low lying states of formaldehyde and its radical ions
    • Davis, T.D., Maggiora, G.M. and Christoffersen, R.E., Ab initio calculations on large molecules using molecular fragments: Unrestricted Hartree Fock calculations on low lying states of formaldehyde and its radical ions. J. Am. Chem. Soc., 96 (1974) 7878-7887.
    • (1974) J. Am. Chem. Soc. , vol.96 , pp. 7878-7887
    • Davis, T.D.1    Maggiora, G.M.2    Christoffersen, R.E.3
  • 57
    • 84986527758 scopus 로고
    • IMOMM: A new integrated ab initio + molecular mechanics geometry optimisation scheme of equilibrium structures and transition states
    • Maseras, F. and Morokuma, K., IMOMM: A new integrated ab initio + molecular mechanics geometry optimisation scheme of equilibrium structures and transition states, J. Comput. Chem., 16 (1995) 1170-1179.
    • (1995) J. Comput. Chem. , vol.16 , pp. 1170-1179
    • Maseras, F.1    Morokuma, K.2
  • 58
    • 0002367437 scopus 로고    scopus 로고
    • Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical, molecular mechanical approaches
    • Bakowies, D. and Thiel, W., Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical, molecular mechanical approaches, J. Comput. Chem., 17 (1996) 87-108.
    • (1996) J. Comput. Chem. , vol.17 , pp. 87-108
    • Bakowies, D.1    Thiel, W.2
  • 59
    • 0000161809 scopus 로고
    • Molecular polarizabilities calculated with a modified dipole interaction
    • Thole, B.T., Molecular polarizabilities calculated with a modified dipole interaction, Chem. Phys., 59 (1981) 341-350.
    • (1981) Chem. Phys. , vol.59 , pp. 341-350
    • Thole, B.T.1
  • 60
    • 0002083815 scopus 로고    scopus 로고
    • Hybrid classical quantum force field for modeling very large molecules
    • Monard, G., Loos, M., Théry, V., Baka, K. and Rivail, J.-L., Hybrid classical quantum force field for modeling very large molecules. Int. J. Quant. Chem. 58 (1996) 153-159.
    • (1996) Int. J. Quant. Chem. , vol.58 , pp. 153-159
    • Monard, G.1    Loos, M.2    Théry, V.3    Baka, K.4    Rivail, J.-L.5
  • 61
    • 0042041206 scopus 로고
    • UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
    • Rappé, A.K., Caswit, C.J., Colwell, K.S., Goddard, III, W.A. and Skiff, W.M., UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations, J. Am. Chem. Soc., 114 (1992) 10024-10035.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 10024-10035
    • Rappé, A.K.1    Caswit, C.J.2    Colwell, K.S.3    Goddard III, W.A.4    Skiff, W.M.5
  • 62
    • 0000420301 scopus 로고
    • Microscopic calculations of solvent effects on absorption spectra of conjugated molecules
    • Luzhkov, V. and Warshel, A., Microscopic calculations of solvent effects on absorption spectra of conjugated molecules, J. Am. Chem. Soc., 113 (1991) 4491-4499.
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 4491-4499
    • Luzhkov, V.1    Warshel, A.2
  • 63
    • 84986466995 scopus 로고
    • Microscopic models for quantum mechanical calculations of chemical processes in solution: LD/AMPAC and SCAAS/AMPAC calculations of salvation energies
    • Luzhkov, V. and Warshel, A., Microscopic models for quantum mechanical calculations of chemical processes in solution: LD/AMPAC and SCAAS/AMPAC calculations of salvation energies, J. Comput. Chem., 13 (1992) 199-213.
    • (1992) J. Comput. Chem. , vol.13 , pp. 199-213
    • Luzhkov, V.1    Warshel, A.2
  • 64
    • 49349136633 scopus 로고
    • N-particle dynamics of polarizable Stockmayer-type molecules
    • Vesely, F.J., N-particle dynamics of polarizable Stockmayer-type molecules, J. Comput. Phys., 24 (1977) 361-371.
    • (1977) J. Comput. Phys. , vol.24 , pp. 361-371
    • Vesely, F.J.1
  • 65
  • 66
    • 0000042113 scopus 로고
    • Ion salvation in polarizable water: Molecular dynamics simulation
    • Dang, L.X., Rice, J.E., Caldwell, J. and Kollman, P.A., Ion salvation in polarizable water: Molecular dynamics simulation, J. Am. Chem. Soc., 113 (1991) 2481-2486.
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 2481-2486
    • Dang, L.X.1    Rice, J.E.2    Caldwell, J.3    Kollman, P.A.4
  • 67
    • 0041417956 scopus 로고    scopus 로고
    • QM/MMpol: A consistent model for solute/solvent polarization: Application to the aqueous salvation and spectroscopy of formaldehyd, acetaldehyd and acetone
    • Thompson, M.A., QM/MMpol: A consistent model for solute/solvent polarization: Application to the aqueous salvation and spectroscopy of formaldehyd, acetaldehyd and acetone, J. Phys. Chem., 100 (1996) 14492-14507.
    • (1996) J. Phys. Chem. , vol.100 , pp. 14492-14507
    • Thompson, M.A.1
  • 68
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges
    • Gasteiger, J. and Marsili, M., Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges, Tetrahedron, 36 (1990) 3219-3288.
    • (1990) Tetrahedron , vol.36 , pp. 3219-3288
    • Gasteiger, J.1    Marsili, M.2
  • 69
    • 84988073262 scopus 로고
    • Charge calculations in molecular mechanics III: Amino acids and peptides
    • (a) Abraham, R.J. and Hudson, B., Charge calculations in molecular mechanics III: Amino acids and peptides, J. Comput. Chem., 6 (1985) 173-181. (b) Abraham, R.J. and Smith, P.E., Charge calculations in molecular mechanics IV: A general method for conjugated systems, J. Comput. Chem., 9 (1987) 288-297.
    • (1985) J. Comput. Chem. , vol.6 , pp. 173-181
    • Abraham, R.J.1    Hudson, B.2
  • 70
    • 84988119932 scopus 로고
    • Charge calculations in molecular mechanics IV: A general method for conjugated systems
    • (a) Abraham, R.J. and Hudson, B., Charge calculations in molecular mechanics III: Amino acids and peptides, J. Comput. Chem., 6 (1985) 173-181. (b) Abraham, R.J. and Smith, P.E., Charge calculations in molecular mechanics IV: A general method for conjugated systems, J. Comput. Chem., 9 (1987) 288-297.
    • (1987) J. Comput. Chem. , vol.9 , pp. 288-297
    • Abraham, R.J.1    Smith, P.E.2
  • 71
    • 84929895634 scopus 로고
    • The electronic structure of conjugated systems: 1. General theory
    • Coulson, C.A. and Longuet-Higgins, H.C., The electronic structure of conjugated systems: 1. General theory, Proc. Roy. Soc., A191 (1947) 39-60.
    • (1947) Proc. Roy. Soc. , vol.A191 , pp. 39-60
    • Coulson, C.A.1    Longuet-Higgins, H.C.2
  • 72
    • 11644266970 scopus 로고
    • Electronic population analysis on LCAO-MO molecular wave functions, I
    • Mulliken, R.S., Electronic population analysis on LCAO-MO molecular wave functions, I, J. Chem. Phys., 23 (1955) 1833-1840.
    • (1955) J. Chem. Phys. , vol.23 , pp. 1833-1840
    • Mulliken, R.S.1
  • 73
    • 0000561939 scopus 로고
    • Net atomic charges and multipole models for the ab initio molecular electric potential
    • Lipkowitz, K.B. and Boyd, D.B. (Eds.) VCH, Weinheim
    • Williams, D.E., Net atomic charges and multipole models for the ab initio molecular electric potential, In Lipkowitz, K.B. and Boyd, D.B. (Eds.) Reviews in computational chemistry, Vol. 2, VCH, Weinheim, 1991, pp. 219-271.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 219-271
    • Williams, D.E.1
  • 75
    • 33748481964 scopus 로고
    • Charge equilibration for molecular dynamics simulation
    • Rappé, A.K. and Goddard, III, W.A., Charge equilibration for molecular dynamics simulation, J. Phys. Chem., 95 (1991) 3358-3363.
    • (1991) J. Phys. Chem. , vol.95 , pp. 3358-3363
    • Rappé, A.K.1    Goddard III, W.A.2
  • 76
    • 84988098098 scopus 로고
    • Atomic charges derived from electrostatic potentials: A detailed study
    • Chirlian, L.E. and Francl, M.M., Atomic charges derived from electrostatic potentials: A detailed study, J. Comput. Chem., 8 (1987) 894-905.
    • (1987) J. Comput. Chem. , vol.8 , pp. 894-905
    • Chirlian, L.E.1    Francl, M.M.2
  • 77
    • 84986513567 scopus 로고
    • Determining atom-centred monopoles from molecular electrostatic potentials: The need for high sampling density in formamide conformational analysis
    • Breneman, C.M. and Wiberg, K.B., Determining atom-centred monopoles from molecular electrostatic potentials: The need for high sampling density in formamide conformational analysis, J. Comput. Chem., 11 (1990) 361-373.
    • (1990) J. Comput. Chem. , vol.11 , pp. 361-373
    • Breneman, C.M.1    Wiberg, K.B.2
  • 78
    • 84986492477 scopus 로고
    • Atomic charges derived from semiempirical methods
    • Besler, B.H., Merz, Jr., K.M. and Kollman, P.A., Atomic charges derived from semiempirical methods, J. Comp. Chem., 11 (1990) 431-439.
    • (1990) J. Comp. Chem. , vol.11 , pp. 431-439
    • Besler, B.H.1    Merz Jr., K.M.2    Kollman, P.A.3
  • 79
    • 0344629077 scopus 로고    scopus 로고
    • Potential derived charges using a geodesic point selection scheme
    • Spackman, M.A., Potential derived charges using a geodesic point selection scheme, J. Comput. Chem., 17 (1996) 1-18.
    • (1996) J. Comput. Chem. , vol.17 , pp. 1-18
    • Spackman, M.A.1
  • 80
    • 84986450629 scopus 로고
    • Semiempirical AM1 electrostatic potentials and AMI electrostatic potential derived charges: A comparison with ab initio values
    • Ferenczy, G.G., Reynolds, C.A. and Richards, W.G., Semiempirical AM1 electrostatic potentials and AMI electrostatic potential derived charges: A comparison with ab initio values, J. Comput. Chem., 11 (1990) 159-169.
    • (1990) J. Comput. Chem. , vol.11 , pp. 159-169
    • Ferenczy, G.G.1    Reynolds, C.A.2    Richards, W.G.3
  • 81
    • 84986439193 scopus 로고
    • On the Use of AM1 and MNDO wave functions to compute accurate electrostatic charges
    • Orozco, M. and Luque, F.J., On the Use of AM1 and MNDO wave functions to compute accurate electrostatic charges, J. Comput. Chem., 11 (1990) 909-923.
    • (1990) J. Comput. Chem. , vol.11 , pp. 909-923
    • Orozco, M.1    Luque, F.J.2
  • 82
    • 0001669370 scopus 로고    scopus 로고
    • VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods
    • Beck, B., Glen, R.C. and Clark, T., VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods, J. Comput. Chem., 18 (1997) 744-756.
    • (1997) J. Comput. Chem. , vol.18 , pp. 744-756
    • Beck, B.1    Glen, R.C.2    Clark, T.3
  • 83
    • 84940736742 scopus 로고
    • A detailed study of VESPA electrostatic potential-derived atomic charges
    • Beck, B., Glen, R.C. and Clark, T., A detailed study of VESPA electrostatic potential-derived atomic charges, J. Mol. Model., 1 (1995) 176-187.
    • (1995) J. Mol. Model. , vol.1 , pp. 176-187
    • Beck, B.1    Glen, R.C.2    Clark, T.3
  • 84
    • 84913537730 scopus 로고
    • Fast generation of molecular surfaces from 3D data fields with enhanced 'marching cube' algorithm
    • Heiden, W., Goetze, T. and Brickmann, J., Fast generation of molecular surfaces from 3D data fields with enhanced 'marching cube' algorithm, J. Comput. Chem., 14 (1993) 246-250.
    • (1993) J. Comput. Chem. , vol.14 , pp. 246-250
    • Heiden, W.1    Goetze, T.2    Brickmann, J.3
  • 85
    • 0011991027 scopus 로고
    • Computation of volumes and surface areas of organic compounds
    • Jochum, C., Hicks, M.G. and Sunkel, J. (Eds.) Springer Verlag, Berlin
    • Marsili, M., Computation of volumes and surface areas of organic compounds, In Jochum, C., Hicks, M.G. and Sunkel, J. (Eds.) Physical property prediction in organic chemistry, Springer Verlag, Berlin, 1988, pp. 249-254.
    • (1988) Physical Property Prediction in Organic Chemistry , pp. 249-254
    • Marsili, M.1
  • 86
    • 84962469661 scopus 로고
    • Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations
    • Rauhut, G. and Clark, T., Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations, J. Comput. Chem., 14 (1993) 503-509.
    • (1993) J. Comput. Chem. , vol.14 , pp. 503-509
    • Rauhut, G.1    Clark, T.2
  • 87
    • 84986435875 scopus 로고
    • The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials
    • Beck, B., Rauhut, G. and Clark, T., The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials, J. Comput. Chem., 15 (1994) 1064-1073.
    • (1994) J. Comput. Chem. , vol.15 , pp. 1064-1073
    • Beck, B.1    Rauhut, G.2    Clark, T.3
  • 88
    • 3042524904 scopus 로고
    • A well-behaved electrostatic potential based method using restraints for deriving atomic charges: The RESP method
    • Bayly, C.I., Cieplak, P., Cornell, W.D. and Kollman, P.A., A well-behaved electrostatic potential based method using restraints for deriving atomic charges: The RESP method, J. Phys. Chem., 97 (1993) 10269-10280.
    • (1993) J. Phys. Chem. , vol.97 , pp. 10269-10280
    • Bayly, C.I.1    Cieplak, P.2    Cornell, W.D.3    Kollman, P.A.4
  • 89
    • 0343380162 scopus 로고    scopus 로고
    • Charge fit to electrostatic potentials: II. Can atomic charges unambiguously fit to electrostatic potentials
    • Francl, M.M., Carey, C., Chirlian, L.E. and Gange, D.M., Charge fit to electrostatic potentials: II. Can atomic charges unambiguously fit to electrostatic potentials, J. Comput. Chem., 17 (1996) 367-383.
    • (1996) J. Comput. Chem. , vol.17 , pp. 367-383
    • Francl, M.M.1    Carey, C.2    Chirlian, L.E.3    Gange, D.M.4
  • 90
    • 0001475763 scopus 로고
    • Distributed multipole analysis, or how to describe a molecular charge distribution
    • Stone, A.J., Distributed multipole analysis, or how to describe a molecular charge distribution, Chem. Phys. Lett., 83 (1981) 233-239.
    • (1981) Chem. Phys. Lett. , vol.83 , pp. 233-239
    • Stone, A.J.1
  • 91
    • 0001675597 scopus 로고
    • Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: A case study of saturated hydrocarbons
    • Chipot, C., Ángyán, J., Ferenczy, G.G. and Scheraga, H.A., Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: A case study of saturated hydrocarbons, J. Phys. Chem., 97 (1993) 6628-6636.
    • (1993) J. Phys. Chem. , vol.97 , pp. 6628-6636
    • Chipot, C.1    Ángyán, J.2    Ferenczy, G.G.3    Scheraga, H.A.4
  • 92
    • 36549098713 scopus 로고
    • Correlated molecular and cumulative atomic multipole moments
    • Sokalski, W.A. and Sawaryn, A., Correlated molecular and cumulative atomic multipole moments, J. Chem. Phys., 87 (1987) 526-534.
    • (1987) J. Chem. Phys. , vol.87 , pp. 526-534
    • Sokalski, W.A.1    Sawaryn, A.2
  • 93
    • 84945611588 scopus 로고
    • Molecular multipole moments
    • Stogryn, D.E. and Stogryn, A.P., Molecular multipole moments, Mol. Phys., 11 (1966) 371-393.
    • (1966) Mol. Phys. , vol.11 , pp. 371-393
    • Stogryn, D.E.1    Stogryn, A.P.2
  • 94
    • 0025390935 scopus 로고
    • MOPAC: A semiempirical molecular orbital program
    • Stewart, J.J.P., MOPAC: A semiempirical molecular orbital program, J. Comput.-Aided Mol. Design, 4 (1990) 1-112.
    • (1990) J. Comput.-Aided Mol. Design , vol.4 , pp. 1-112
    • Stewart, J.J.P.1
  • 95
    • 0010844436 scopus 로고
    • Molecular quadrupole moments
    • Buckingham, A.D., Molecular quadrupole moments. Quart. Rev., 13 (1959) 183-214.
    • (1959) Quart. Rev. , vol.13 , pp. 183-214
    • Buckingham, A.D.1
  • 96
    • 0018094892 scopus 로고
    • Electrostatic effects in proteins
    • Perutz, M.F., Electrostatic effects in proteins, Science, 201 (1978) 1187-1191.
    • (1978) Science , vol.201 , pp. 1187-1191
    • Perutz, M.F.1
  • 97
    • 0020475509 scopus 로고
    • Calculation of the electric potential in the active site cleft due to α-helix dipoles
    • Warwicker, J. and Watson, H.C., Calculation of the electric potential in the active site cleft due to α-helix dipoles, J. Mol. Biol., 157 (1982) 671-679.
    • (1982) J. Mol. Biol. , vol.157 , pp. 671-679
    • Warwicker, J.1    Watson, H.C.2
  • 98
    • 0021476470 scopus 로고
    • Calculations of electrostatic interactions in biochemical systems in solution
    • Warshel, A. and Russel, S.T., Calculations of electrostatic interactions in biochemical systems in solution, Q. Rev. Biophys., 17 (1984) 283-291.
    • (1984) Q. Rev. Biophys. , vol.17 , pp. 283-291
    • Warshel, A.1    Russel, S.T.2
  • 99
    • 3643131588 scopus 로고
    • Molecular electrostatic potentials: Comparison of ab initio and CNDO results
    • Giessner-Prettre, C. and Pullman, A., Molecular electrostatic potentials: Comparison of ab initio and CNDO results, Theor. Chim. Acta, 25 (1972) 83-89.
    • (1972) Theor. Chim. Acta , vol.25 , pp. 83-89
    • Giessner-Prettre, C.1    Pullman, A.2
  • 100
    • 0002969892 scopus 로고
    • Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials
    • Alhambra, C., Luque, F.J. and Orozco, M., Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials, J. Comput. Chem., 15 (1994) 12-22.
    • (1994) J. Comput. Chem. , vol.15 , pp. 12-22
    • Alhambra, C.1    Luque, F.J.2    Orozco, M.3
  • 101
    • 84986435866 scopus 로고
    • Comparative study of the molecular electrostatic potential obtained from different wavefunctions: Reliability of the semiempirical MNDO wavefunction
    • Luque, F.J., Illas, F. and Orozco, M., Comparative study of the molecular electrostatic potential obtained from different wavefunctions: Reliability of the semiempirical MNDO wavefunction, J. Comput. Chem., 11 (1990) 416-430.
    • (1990) J. Comput. Chem. , vol.11 , pp. 416-430
    • Luque, F.J.1    Illas, F.2    Orozco, M.3
  • 102
    • 0006294621 scopus 로고
    • Reliability of the AMI wavefunction to compute molecular electrostatic potentials
    • Luque, F.J. and Orozco, M., Reliability of the AMI wavefunction to compute molecular electrostatic potentials, Chem. Phys. Lett., 168 (1990) 269-275.
    • (1990) Chem. Phys. Lett. , vol.168 , pp. 269-275
    • Luque, F.J.1    Orozco, M.2
  • 103
    • 0001730983 scopus 로고
    • Suitability of the PM3-derived molecular electrostatic potentials
    • Alemán, C., Luque, F.J. and Orozco, M., Suitability of the PM3-derived molecular electrostatic potentials, J. Comput. Chem., 14 (1993) 799-808.
    • (1993) J. Comput. Chem. , vol.14 , pp. 799-808
    • Alemán, C.1    Luque, F.J.2    Orozco, M.3
  • 104
    • 84986452939 scopus 로고
    • The fast multipole boundary element method for molecular electrostatics: An optimal approach for large systems
    • Bharadwaj, R., Windemuth, A., Sridharan, S., Honig, B. and Nicholls, A., The fast multipole boundary element method for molecular electrostatics: An optimal approach for large systems, J. Comput. Chem., 16 (1995) 898-913.
    • (1995) J. Comput. Chem. , vol.16 , pp. 898-913
    • Bharadwaj, R.1    Windemuth, A.2    Sridharan, S.3    Honig, B.4    Nicholls, A.5
  • 106
    • 84913525774 scopus 로고
    • New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the AMI wave function: Comparison with ab initio HF 6-31G* results
    • Ford, G.P. and Wang, B., New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the AMI wave function: Comparison with ab initio HF 6-31G* results, J. Comput. Chem., 14 (1993) 1101-1111.
    • (1993) J. Comput. Chem. , vol.14 , pp. 1101-1111
    • Ford, G.P.1    Wang, B.2
  • 107
    • 1542601253 scopus 로고    scopus 로고
    • Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides and proteins by empirical functions
    • Nakajima, H., Takahashi, O. and Kikuchi, O., Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides and proteins by empirical functions, J. Comput. Chem., 17 (1996) 790-805.
    • (1996) J. Comput. Chem. , vol.17 , pp. 790-805
    • Nakajima, H.1    Takahashi, O.2    Kikuchi, O.3
  • 108
    • 0000167881 scopus 로고
    • Insights into chorismate mutase catalysis from a combined QM/MM simulation of the enzyme reaction
    • Lyne, P.D., Mulholland, A.J. and Richards, W.G., Insights into chorismate mutase catalysis from a combined QM/MM simulation of the enzyme reaction, J. Am. Chem. Soc., 117 (1995) 11345-11350.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 11345-11350
    • Lyne, P.D.1    Mulholland, A.J.2    Richards, W.G.3
  • 113
    • 0028854034 scopus 로고
    • Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
    • Jones, G., Willet, P. and Glen, R.C., Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation, J. Mol. Biol., 245 (1995) 43-53.
    • (1995) J. Mol. Biol. , vol.245 , pp. 43-53
    • Jones, G.1    Willet, P.2    Glen, R.C.3
  • 115
    • 0023135973 scopus 로고
    • Predicted structures of cAMP binding domains of type I and type II regulatory subunits of cAMP-dependent protein kinase
    • Weber, I.T., Steitz, T.A., Bubis, J. and Taylor, S.S., Predicted structures of cAMP binding domains of type I and type II regulatory subunits of cAMP-dependent protein kinase, Biochemistry, 26 (1987) 343-351.
    • (1987) Biochemistry , vol.26 , pp. 343-351
    • Weber, I.T.1    Steitz, T.A.2    Bubis, J.3    Taylor, S.S.4
  • 116
    • 0019463941 scopus 로고
    • Structure of catabolite gene activator protein at 2.9 Å resolution suggests binding to left handed B-DNA
    • McKay, D.B. and Steitz, T.A., Structure of catabolite gene activator protein at 2.9 Å resolution suggests binding to left handed B-DNA, Nature, 290 (1981) 744-749.
    • (1981) Nature , vol.290 , pp. 744-749
    • McKay, D.B.1    Steitz, T.A.2
  • 117
    • 0023661228 scopus 로고
    • Structure of a complex between catabolite gene activator protein and cyclic AMP refined at 2.5 Å resolution
    • Weber, I.T., and Steitz, T.A., Structure of a complex between catabolite gene activator protein and cyclic AMP refined at 2.5 Å resolution, J. Mol. Biol., 198 (1987) 311-326.
    • (1987) J. Mol. Biol. , vol.198 , pp. 311-326
    • Weber, I.T.1    Steitz, T.A.2
  • 118
    • 0025012803 scopus 로고
    • Three-dimensional structure of the complex between guanylate kinase from yeast with its substrate GMP
    • Stehle, T. and Schulz, G.E., Three-dimensional structure of the complex between guanylate kinase from yeast with its substrate GMP, J. Mol. Biol., 211 (1990) 249-254.
    • (1990) J. Mol. Biol. , vol.211 , pp. 249-254
    • Stehle, T.1    Schulz, G.E.2
  • 119
    • 0026520374 scopus 로고
    • Refined structure of the complex between guanylate kinase and its substrate GMP
    • Stehle, T. and Schulz, G.E., Refined structure of the complex between guanylate kinase and its substrate GMP, J. Mol. Biol., 224 (1992) 1127-1141.
    • (1992) J. Mol. Biol. , vol.224 , pp. 1127-1141
    • Stehle, T.1    Schulz, G.E.2
  • 120
    • 0026592667 scopus 로고
    • Crystal structure of the complex between carboxypeptidase A and the biproduct analog inhibitor L-benzylsuccinate at 2.0 Å resolution
    • Mangani, S., Carloni, P. and Orioli, P., Crystal structure of the complex between carboxypeptidase A and the biproduct analog inhibitor L-benzylsuccinate at 2.0 Å resolution, J. Mol. Biol., 223 (1992) 573-578.
    • (1992) J. Mol. Biol. , vol.223 , pp. 573-578
    • Mangani, S.1    Carloni, P.2    Orioli, P.3
  • 121
    • 0026673902 scopus 로고
    • Structural comparison of sulfodiimine inhibitors in their complexes with zinc enzymes
    • Cappalonga, A.M., Alexander, R.S. and Christianson, D.W., Structural comparison of sulfodiimine inhibitors in their complexes with zinc enzymes, J. Mol. Biol., 267 (1992) 19192-19197.
    • (1992) J. Mol. Biol. , vol.267 , pp. 19192-19197
    • Cappalonga, A.M.1    Alexander, R.S.2    Christianson, D.W.3
  • 122
    • 0025938822 scopus 로고
    • Comparison of the structures of three carboxypeptidase A phosphonate complexes determined by X-ray crystallography
    • Kim, H. and Lipscomb, W.N., Comparison of the structures of three carboxypeptidase A phosphonate complexes determined by X-ray crystallography, Biochemistry, 30 (1991) 8171-8180.
    • (1991) Biochemistry , vol.30 , pp. 8171-8180
    • Kim, H.1    Lipscomb, W.N.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.