메뉴 건너뛰기




Volumn 3, Issue 3, 2007, Pages 1004-1013

Fitting molecular electrostatic potentials from quantum mechanical calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 36148934545     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600295n     Document Type: Article
Times cited : (135)

References (43)
  • 2
    • 36849114729 scopus 로고
    • Nonbonded potential parameters derived from crystalline hydrocarbons
    • Williams, D. E. Nonbonded potential parameters derived from crystalline hydrocarbons. J. Chem. Phys. 1967, 47, 4680-4684.
    • (1967) J. Chem. Phys , vol.47 , pp. 4680-4684
    • Williams, D.E.1
  • 3
    • 0000374885 scopus 로고
    • Calculations of conformations of polypeptides
    • Scheraga, H. A. Calculations of conformations of polypeptides. Adv. Phys. Org. Chem. 1968, 6, 103-184.
    • (1968) Adv. Phys. Org. Chem , vol.6 , pp. 103-184
    • Scheraga, H.A.1
  • 4
    • 0015257415 scopus 로고
    • Semiempirical energy calculations on model compounds of polypeptides. Crystal structures of DL-acetylleucine N-methylamide and DL-acetyl-n-butyric acid N-methylamide
    • Ferro, D.; Hermans, J. Semiempirical energy calculations on model compounds of polypeptides. Crystal structures of DL-acetylleucine N-methylamide and DL-acetyl-n-butyric acid N-methylamide. Biopolymers 1972, 11, 105-117.
    • (1972) Biopolymers , vol.11 , pp. 105-117
    • Ferro, D.1    Hermans, J.2
  • 5
    • 0041784950 scopus 로고    scopus 로고
    • MacKerell, A. D., Jr.; Bashford, D.; Bellott, M.; Dunbrack, R. L., Jr.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem. 1998, B 102, 3586-3616.
    • MacKerell, A. D., Jr.; Bashford, D.; Bellott, M.; Dunbrack, R. L., Jr.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem. 1998, B 102, 3586-3616.
  • 6
    • 0000733745 scopus 로고    scopus 로고
    • Force Fields
    • Schleyer, P. v. R, Ed, Wiley: New York
    • Jorgensen, W. L. OPLS Force Fields. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley: New York, 1998; Vol. 3, pp 1986-1989.
    • (1998) Encyclopedia of Computational Chemistry , vol.3 , pp. 1986-1989
    • Jorgensen, W.L.O.1
  • 7
    • 11644266970 scopus 로고
    • Electronic population analysis on LCAO-MO [linear combination of atomic orbital-molecular orbital] molecular wave functions. I
    • Mulliken, R. S. Electronic population analysis on LCAO-MO [linear combination of atomic orbital-molecular orbital] molecular wave functions. I. J. Chem. Phys. 1955, 23, 1833-1840.
    • (1955) J. Chem. Phys , vol.23 , pp. 1833-1840
    • Mulliken, R.S.1
  • 8
    • 36849131708 scopus 로고
    • Criteria for the construction of good self-consistent-field molecular orbital wave functions, and the significance of L.C.A.O.M.O. population analysis
    • Mulliken, R. S. Criteria for the construction of good self-consistent-field molecular orbital wave functions, and the significance of L.C.A.O.M.O. population analysis. J. Chem. Phys. 1962, 36, 3428-3439.
    • (1962) J. Chem. Phys , vol.36 , pp. 3428-3439
    • Mulliken, R.S.1
  • 9
    • 0011083499 scopus 로고
    • Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
    • Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 1988, 88, 899-926.
    • (1988) Chem. Rev , vol.88 , pp. 899-926
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 12
    • 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. 1981, 83, 233-239.
    • (1981) Chem. Phys. Lett , vol.83 , pp. 233-239
    • Stone, A.J.1
  • 13
    • 84947640036 scopus 로고
    • Distributed multipole analysis methods and applications
    • Stone, A. J.; Alderton, M. Distributed multipole analysis methods and applications. Mol. Phys. 1985, 56, 1047-1064.
    • (1985) Mol. Phys , vol.56 , pp. 1047-1064
    • Stone, A.J.1    Alderton, M.2
  • 14
    • 0037038210 scopus 로고    scopus 로고
    • Charge Model 3: A class IV charge model based on hybrid density functional theory with variable exchange
    • Winget, P.; Thompson, J. A.; Xidos, J. A.; Cramer, C. J.; Truhlar, D. G. Charge Model 3: A class IV charge model based on hybrid density functional theory with variable exchange. J. Phys. Chem. A 2002, 106, 10707-10717.
    • (2002) J. Phys. Chem. A , vol.106 , pp. 10707-10717
    • Winget, P.1    Thompson, J.A.2    Xidos, J.A.3    Cramer, C.J.4    Truhlar, D.G.5
  • 15
    • 0033534241 scopus 로고    scopus 로고
    • A class IV charge model for molecular excited states
    • Li, J. B.; Williams, B.; Cramer, C. J.; Truhlar, D. G. A class IV charge model for molecular excited states. J. Chem. Phys. 1999, 110, 724-733.
    • (1999) J. Chem. Phys , vol.110 , pp. 724-733
    • Li, J.B.1    Williams, B.2    Cramer, C.J.3    Truhlar, D.G.4
  • 16
    • 0000958036 scopus 로고    scopus 로고
    • New class IV charge model for extracting accurate partial charges from wave functions
    • Li, J. B.; Zhu, T. H.; Cramer, C. J.; Truhlar, D. G. New class IV charge model for extracting accurate partial charges from wave functions. J. Phys. Chem. A 1998, 102, 1820-1831.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1820-1831
    • Li, J.B.1    Zhu, T.H.2    Cramer, C.J.3    Truhlar, D.G.4
  • 17
  • 18
    • 27944511812 scopus 로고    scopus 로고
    • An optimal point-charge model for molecular electrostatic potentials
    • Simmonett, A. C.; Gilbert, A. T. B.; Gill, P. M. W. An optimal point-charge model for molecular electrostatic potentials. Mol. Phys. 2005, 103, 2789-2793.
    • (2005) Mol. Phys , vol.103 , pp. 2789-2793
    • Simmonett, A.C.1    Gilbert, A.T.B.2    Gill, P.M.W.3
  • 19
    • 11644300961 scopus 로고    scopus 로고
    • Comparison of methods for deriving atomic charges from the electrostatic potential and moments
    • Sigfridsson, E.; Ryde, U. Comparison of methods for deriving atomic charges from the electrostatic potential and moments. J. Comput. Chem. 1998, 19, 377-395.
    • (1998) J. Comput. Chem , vol.19 , pp. 377-395
    • Sigfridsson, E.1    Ryde, U.2
  • 20
    • 0011774274 scopus 로고
    • A new definition of atomic charges based on a variational principle for the electrostatic potential energy
    • Lee, T.-S.; York, D. M.; Yang, W. A new definition of atomic charges based on a variational principle for the electrostatic potential energy. J. Chem. Phys. 1995, 102, 7549-7556.
    • (1995) J. Chem. Phys , vol.102 , pp. 7549-7556
    • Lee, T.-S.1    York, D.M.2    Yang, W.3
  • 21
    • 0342877286 scopus 로고
    • Determination of Partial Atomic Charges from Ab Initio Molecular Electrostatic Potentials. Application to Formamide, Methanol, and Formic Acid
    • Momany, F. A. Determination of Partial Atomic Charges from Ab Initio Molecular Electrostatic Potentials. Application to Formamide, Methanol, and Formic Acid. J. Phys. Chem. 1978, 82, 592-601.
    • (1978) J. Phys. Chem , vol.82 , pp. 592-601
    • Momany, F.A.1
  • 22
    • 84986513563 scopus 로고
    • Representation of the molecular electrostatic potential by a net atomic charge model
    • Cox, S. R.; Williams, D. E. Representation of the molecular electrostatic potential by a net atomic charge model. J. Comput. Chem. 1981, 2, 304-323.
    • (1981) J. Comput. Chem , vol.2 , pp. 304-323
    • Cox, S.R.1    Williams, D.E.2
  • 23
    • 84986468608 scopus 로고
    • An approach to computing electrostatic charges for molecules
    • Singh, U. C.; Kollman, P. A. An approach to computing electrostatic charges for molecules. J. Comput. Chem. 1984, 5, 129-145.
    • (1984) J. Comput. Chem , vol.5 , pp. 129-145
    • Singh, U.C.1    Kollman, P.A.2
  • 24
    • 84986492477 scopus 로고
    • Atomic charges derived from semiempirical methods
    • Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. Atomic charges derived from semiempirical methods. J. Comput. Chem. 1990, 11, 431-439.
    • (1990) J. Comput. Chem , vol.11 , pp. 431-439
    • Besler, B.H.1    Merz Jr., K.M.2    Kollman, P.A.3
  • 25
    • 84988098098 scopus 로고
    • Atomic charges derived from electrostatic potentials: A detailed study
    • Chirlian, L. E.; Francl, M. M. Atomic charges derived from electrostatic potentials: A detailed study. J. Comput. Chem. 1987, 8, 894-905.
    • (1987) J. Comput. Chem , vol.8 , pp. 894-905
    • Chirlian, L.E.1    Francl, M.M.2
  • 26
    • 84986513567 scopus 로고
    • Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
    • Breneman, C. M.; Wiberg, K. B. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. J. Comput. Chem. 1990, 11, 361-373.
    • (1990) J. Comput. Chem , vol.11 , pp. 361-373
    • Breneman, C.M.1    Wiberg, K.B.2
  • 27
    • 11144289562 scopus 로고    scopus 로고
    • Charge distribution in the water molecule - A comparison of methods
    • Martin, F.; Zipse, H. Charge distribution in the water molecule - A comparison of methods. J. Comput. Chem. 2005, 26, 97-105.
    • (2005) J. Comput. Chem , vol.26 , pp. 97-105
    • Martin, F.1    Zipse, H.2
  • 28
    • 0029011701 scopus 로고    scopus 로고
    • Cornell, W. D.; Cieplak, P.; Bayly, C.; Gould, I. R.; Merz, K. M. J.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A second generation force field for the simulation of proteins and nucleic acids. J. Am. Chem. Soc. 1995, 117, 5179-5197.
    • Cornell, W. D.; Cieplak, P.; Bayly, C.; Gould, I. R.; Merz, K. M. J.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A second generation force field for the simulation of proteins and nucleic acids. J. Am. Chem. Soc. 1995, 117, 5179-5197.
  • 29
    • 36148960434 scopus 로고    scopus 로고
    • MacKerell, J. A. D.; Brooks, B.; Brooks, I. C. L.; Nilsson, L. R. B.; Won, Y.; Karplus, M. CHARMM: The energy function and its parameterization with an overview of the program. In The Encyclopedia of Computational Chemistry; P. v. R. S. e., Ed.; John Wiley & Sons: Chichester, 1998; 1, pp 271-277.
    • MacKerell, J. A. D.; Brooks, B.; Brooks, I. C. L.; Nilsson, L. R. B.; Won, Y.; Karplus, M. CHARMM: The energy function and its parameterization with an overview of the program. In The Encyclopedia of Computational Chemistry; P. v. R. S. e., Ed.; John Wiley & Sons: Chichester, 1998; Vol. 1, pp 271-277.
  • 30
    • 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.; Angyan, J. G.; Ferenczy, G. G.; 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. 1993, 97, 6628-6636.
    • (1993) J. Phys. Chem , vol.97 , pp. 6628-6636
    • Chipot, C.1    Angyan, J.G.2    Ferenczy, G.G.3    Scheraga, H.A.4
  • 31
    • 0030908729 scopus 로고    scopus 로고
    • Morita, A.; Kato, S. Ab Initio Molecular Orbital Theory on Intramolecular Charge Polarization: Effect of Hydrogen Abstraction on the Charge Sensitivity of Aromatic and Nonaromatic Species. J. Am. Chem. Soc. 1997, 119, 4021-4032.
    • Morita, A.; Kato, S. Ab Initio Molecular Orbital Theory on Intramolecular Charge Polarization: Effect of Hydrogen Abstraction on the Charge Sensitivity of Aromatic and Nonaromatic Species. J. Am. Chem. Soc. 1997, 119, 4021-4032.
  • 32
    • 3142736515 scopus 로고    scopus 로고
    • Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations
    • Lu, Z.; Yang, W. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations. J. Chem. Phys. 2004, 121, 89-100.
    • (2004) J. Chem. Phys , vol.121 , pp. 89-100
    • Lu, Z.1    Yang, W.2
  • 34
    • 36148995414 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. J. A, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, C.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 35
    • 0043049887 scopus 로고
    • A multicenter numerical integration scheme for polyatomic molecules
    • Becke, A. D. A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys. 1988, 88, 2547-2553.
    • (1988) J. Chem. Phys , vol.88 , pp. 2547-2553
    • Becke, A.D.1
  • 36
    • 0001081212 scopus 로고
    • Statistical atomic models with piecewise exponentially decaying electron densities
    • Wang, W.-P.; Parr, R. G. Statistical atomic models with piecewise exponentially decaying electron densities. Phys. Rev. A 1977, 16, 891-902.
    • (1977) Phys. Rev. A , vol.16 , pp. 891-902
    • Wang, W.-P.1    Parr, R.G.2
  • 37
    • 0010834051 scopus 로고    scopus 로고
    • Weinstein, H.; Politzer, P.; Srebrenik, S. A misconception concerning tile electronic density distribution of an atom. Theor. Chim. Acta 1975, 38, 159-163.
    • Weinstein, H.; Politzer, P.; Srebrenik, S. A misconception concerning tile electronic density distribution of an atom. Theor. Chim. Acta 1975, 38, 159-163.
  • 38
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation energy formula into a functional of the electron density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation energy formula into a functional of the electron density. Phys. Rev. B 1988, 37, 785-.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 39
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
    • (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 40
    • 20544433165 scopus 로고    scopus 로고
    • Bondi, A. van der Waals and Radii. J. Phys. Chem. 1964, 68, 441-451.
    • Bondi, A. van der Waals Volumes and Radii. J. Phys. Chem. 1964, 68, 441-451.
  • 41
    • 33748626576 scopus 로고    scopus 로고
    • Conformational dependence of the molecular charge distribution and its influence on intermolecular interactions
    • Koch, U.; Stone, A. J. Conformational dependence of the molecular charge distribution and its influence on intermolecular interactions. J. Chem. Soc., Faraday Trans. 1996, 92, 1701-1708.
    • (1996) J. Chem. Soc., Faraday Trans , vol.92 , pp. 1701-1708
    • Koch, U.1    Stone, A.J.2
  • 42
    • 3042524904 scopus 로고    scopus 로고
    • Bayly, C. I.; Cieplak, P.; Cornell, W.; Kollman, P. A. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. J. Phys. Chem. 1993, 97, 10269-10280.
    • Bayly, C. I.; Cieplak, P.; Cornell, W.; Kollman, P. A. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. J. Phys. Chem. 1993, 97, 10269-10280.
  • 43
    • 0000667030 scopus 로고
    • Application of RESP Charges To Calculate Conformational Energies Hydrogen Bond Energies, and Free Energies of Solvation
    • Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Kollman, P. A. Application of RESP Charges To Calculate Conformational Energies Hydrogen Bond Energies, and Free Energies of Solvation. J. Am. Chem. Soc. 1993, 115, 9620-9631.
    • (1993) J. Am. Chem. Soc , vol.115 , pp. 9620-9631
    • Cornell, W.D.1    Cieplak, P.2    Bayly, C.I.3    Kollman, P.A.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.