메뉴 건너뛰기




Volumn 7, Issue , 1996, Pages 217-259

Density functional methods in biomolecular modeling

Author keywords

[No Author keywords available]

Indexed keywords

BIO-MOLECULAR; DENSITY-FUNCTIONAL METHODS; ENERGY FUNCTIONALS; KOHN SHAMS;

EID: 19644397033     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article
Times cited : (51)

References (85)
  • 3
    • 0344791553 scopus 로고
    • Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics
    • T. Ziegler, Chem. Rev., 91, 651 (1991). Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics.
    • (1991) Chem. Rev. , vol.91 , pp. 651
    • Ziegler, T.1
  • 4
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • P. Hohenberg and W. Kohn, Phys. Rev. B, 136, 864 (1964). Inhomogeneous Electron Gas.
    • (1964) Phys. Rev. B , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 5
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • W. Kohn and L. J. Sham, Phys. Rev. A, 140, 1133 (1965). Self-Consistent Equations Including Exchange and Correlation Effects.
    • (1965) Phys. Rev. A , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 10
    • 84987068952 scopus 로고
    • Calculation of Equilibrium Geometries and Harmonic Frequencies by the LCGTO-MCP-Local Spin Density Method
    • I. Papai, A. St-Amant, J. Ushio, and D. Salahub, Int. J. Quantum Chem., Quantum Chem. Symp. 24, 29 (1990). Calculation of Equilibrium Geometries and Harmonic Frequencies by the LCGTO-MCP-Local Spin Density Method.
    • (1990) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.24 , pp. 29
    • Papai, I.1    St-Amant, A.2    Ushio, J.3    Salahub, D.4
  • 11
    • 84962534251 scopus 로고
    • Applications of Post-Hartree-Fock Methods: A Tutorial
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • See also R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, Vol. 5, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, pp. 65-169. Applications of Post-Hartree-Fock Methods: A Tutorial.
    • (1994) Reviews in Computational Chemistry , vol.5 , pp. 65-169
    • Bartlett, R.J.1    Stanton, J.F.2
  • 12
    • 3342922190 scopus 로고
    • Density Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies
    • J. Andzelm and E. Wimmer, J. Chem. Phys., 96, 1280 (1992). Density Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies.
    • (1992) J. Chem. Phys. , vol.96 , pp. 1280
    • Andzelm, J.1    Wimmer, E.2
  • 13
    • 16444375810 scopus 로고
    • The Performance of a Family of Density Functional Methods
    • B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 5612 (1993). The Performance of a Family of Density Functional Methods.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5612
    • Johnson, B.G.1    Gill, P.M.W.2    Pople, J.A.3
  • 14
    • 84986532404 scopus 로고
    • Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Functional Theory
    • in press
    • A. St-Amant, W. D. Cornell, T. A. Halgren, and P. A. Kollman, J. Comput. Chem., in press (1995). Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Functional Theory.
    • (1995) J. Comput. Chem.
    • St-Amant, A.1    Cornell, W.D.2    Halgren, T.A.3    Kollman, P.A.4
  • 15
    • 0001042824 scopus 로고
    • Gaussian Density Functional Calculations on Hydrogen-Bonded Systems
    • F. Sim, A. St-Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc., 114, 4391 (1992). Gaussian Density Functional Calculations on Hydrogen-Bonded Systems.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 4391
    • Sim, F.1    St-Amant, A.2    Papai, I.3    Salahub, D.R.4
  • 16
    • 85013476826 scopus 로고
    • Optimization of Equilibrium Geometries and Transition Structures
    • H. B. Schlegel, Adv. Chem. Phys., 67, 249 (1987). Optimization of Equilibrium Geometries and Transition Structures.
    • (1987) Adv. Chem. Phys. , vol.67 , pp. 249
    • Schlegel, H.B.1
  • 17
    • 18144378706 scopus 로고
    • Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation
    • J. P. Perdew and Y. Wang, Phys. Rev. B, 33, 8800 (1986). Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation.
    • (1986) Phys. Rev. B , vol.33 , pp. 8800
    • Perdew, J.P.1    Wang, Y.2
  • 18
    • 5944261746 scopus 로고
    • Density Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas
    • J. P. Perdew, Phys. Rev. B, 33, 8822 (1986). Density Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas.
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 19
    • 4243553426 scopus 로고
    • Density Functional Exchange Energy Approximation with Correct Asymptotic Behavior
    • A. D. Becke, Phys. Rev. A, 38, 3098 (1988). Density Functional Exchange Energy Approximation with Correct Asymptotic Behavior.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 20
    • 0038596731 scopus 로고
    • Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr
    • B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett., 157, 200 (1989). Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr.
    • (1989) Chem. Phys. Lett. , vol.157 , pp. 200
    • Miehlich, B.1    Savin, A.2    Stoll, H.3    Preuss, H.4
  • 21
    • 23244460838 scopus 로고
    • Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation
    • J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. A, 46, 6671 (1992). Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation.
    • (1992) Phys. Rev. A , vol.46 , pp. 6671
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Singh, D.J.6    Fiolhais, C.7
  • 22
    • 0001033659 scopus 로고
    • Self-Consistent Implementation of Nonlocal Exchange and Correlation in a Gaussian Density-Functional Method
    • P. Mlynarski and D. R. Salahub, Phys. Rev. B, 43, 1399 (1991). Self-Consistent Implementation of Nonlocal Exchange and Correlation in a Gaussian Density-Functional Method.
    • (1991) Phys. Rev. B , vol.43 , pp. 1399
    • Mlynarski, P.1    Salahub, D.R.2
  • 23
    • 0000029348 scopus 로고
    • Water Dimer Properties in the Gradient-Corrected Density Functional Theory
    • K. Laasonen, F. Csajka, and M. Parrinello, Chem. Phys. Lett., 194, 172 (1992). Water Dimer Properties in the Gradient-Corrected Density Functional Theory.
    • (1992) Chem. Phys. Lett. , vol.194 , pp. 172
    • Laasonen, K.1    Csajka, F.2    Parrinello, M.3
  • 24
    • 0000216001 scopus 로고
    • Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis
    • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980). Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis.
    • (1980) Can. J. Phys. , vol.58 , pp. 1200
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 25
    • 33744582710 scopus 로고
    • Ground State of the Fermion One-Component Plasma: A Monte Carlo Study in Two and Three Dimensions
    • D. M. Ceperley, Phys. Rev. B, 18, 3126 (1978). Ground State of the Fermion One-Component Plasma: A Monte Carlo Study in Two and Three Dimensions.
    • (1978) Phys. Rev. B , vol.18 , pp. 3126
    • Ceperley, D.M.1
  • 26
    • 33744691386 scopus 로고
    • Ground State of the Electron Gas by a Stochastic Method
    • D. M. Ceperley and B. J. Alder, Phys. Ref. Lett., 45, 566 (1980). Ground State of the Electron Gas by a Stochastic Method.
    • (1980) Phys. Ref. Lett. , vol.45 , pp. 566
    • Ceperley, D.M.1    Alder, B.J.2
  • 27
    • 26144450583 scopus 로고
    • Self-Interaction Correction to Density Functional Approximations for Many-Electron Systems
    • J. P. Perdew and A. Zunger, Phys. Rev. B, 23, 50-48 (1981). Self-Interaction Correction to Density Functional Approximations for Many-Electron Systems.
    • (1981) Phys. Rev. B , vol.23 , pp. 50-148
    • Perdew, J.P.1    Zunger, A.2
  • 28
    • 0000721485 scopus 로고
    • Density-Functional Theories in Quantum Chemistry: Beyond the Local Density Approximation
    • The Challenge of d and f Electrons, D. R. Salahub and M. C. Zerner, Eds., American Chemical Society, Washington, DC
    • A. D. Becke, in The Challenge of d and f Electrons, D. R. Salahub and M. C. Zerner, Eds., ACS Symp. Ser. 394, American Chemical Society, Washington, DC, 1989, p. 165. Density-Functional Theories in Quantum Chemistry: Beyond the Local Density Approximation.
    • (1989) ACS Symp. Ser. 394 , pp. 165
    • Becke, A.D.1
  • 29
    • 0043204330 scopus 로고
    • Molecular and Electronic Structure of Ozone and Thiozone from LCAO Local Density Calculations
    • M. Morin, A. E. Foti, and D. R. Salahub, Can. J. Chem., 63, 1982 (1985). Molecular and Electronic Structure of Ozone and Thiozone from LCAO Local Density Calculations.
    • (1985) Can. J. Chem. , vol.63 , pp. 1982
    • Morin, M.1    Foti, A.E.2    Salahub, D.R.3
  • 30
    • 77956779984 scopus 로고
    • Density-Functional Thermochemistry. 1. The Effect of Exchange-Only Gradient Correction
    • A. D. Becke, J. Chem. Phys., 96, 2155 (1992). Density-Functional Thermochemistry. 1. The Effect of Exchange-Only Gradient Correction.
    • (1992) J. Chem. Phys. , vol.96 , pp. 2155
    • Becke, A.D.1
  • 31
    • 0001161681 scopus 로고
    • Density-Functional Thermochemistry. 2. The Effect of the Perdew-Wang Generalized-Gradient Correlation Correction
    • A. D. Becke, J. Chem. Phys., 97, 9173 (1992). Density-Functional Thermochemistry. 2. The Effect of the Perdew-Wang Generalized-Gradient Correlation Correction.
    • (1992) J. Chem. Phys. , vol.97 , pp. 9173
    • Becke, A.D.1
  • 32
    • 33744596259 scopus 로고
    • Beyond the Local-Density Approximation in Calculations of Ground State Electronic Properties
    • D. C. Langreth and M. J. Mehl, Phys. Rev. B, 28, 1809 (1983). Beyond the Local-Density Approximation in Calculations of Ground State Electronic Properties.
    • (1983) Phys. Rev. B , vol.28 , pp. 1809
    • Langreth, D.C.1    Mehl, M.J.2
  • 33
    • 5544227874 scopus 로고
    • The Influence of Self-Consistency on Nonlocal Density Functional Calculations
    • L. Y. Fan and T. Ziegler, J. Chem. Phys., 94, 6057 (1991). The Influence of Self-Consistency on Nonlocal Density Functional Calculations.
    • (1991) J. Chem. Phys. , vol.94 , pp. 6057
    • Fan, L.Y.1    Ziegler, T.2
  • 34
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • The reformulation of the Lee, Yang, and Parr correlation energy functional eliminates a term involving the Laplacian of the electronic density, leaving an energy functional involving only the gradient of the density, making subsequent calculations computationally more efficient
    • C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988). Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. (The reformulation of the Lee, Yang, and Parr correlation energy functional eliminates a term involving the Laplacian of the electronic density, leaving an energy functional involving only the gradient of the density, making subsequent calculations computationally more efficient.)
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 35
    • 34250817103 scopus 로고
    • A New Mixing of Hartree-Fock and Local Density-Functional Theories
    • A. D. Becke, J. Chem. Phys., 98, 1372 (1993). A New Mixing of Hartree-Fock and Local Density-Functional Theories.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 36
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • A. D. Becke, J. Chem. Phys., 98, 5648 (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 37
  • 38
    • 19644366864 scopus 로고    scopus 로고
    • DeFT and related documentation can be obtained by sending inquiries to the author at the University of Ottawa. E-mail address: st-amant@theory.chem.uottawa.ca
    • DeFT and related documentation can be obtained by sending inquiries to the author at the University of Ottawa. E-mail address: st-amant@theory.chem.uottawa.ca.
  • 40
    • 0002000577 scopus 로고
    • Gaussian-Based Density Functional Methodology, Software, and Applications
    • J. K. Labanowski and J. W. Andzelm, Eds., Springer-Verlag, New York
    • D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant, and J. Ushio, in Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, Eds., Springer-Verlag, New York, 1991, pp. 77-100. Gaussian-Based Density Functional Methodology, Software, and Applications.
    • (1991) Density Functional Methods in Chemistry , pp. 77-100
    • Salahub, D.R.1    Fournier, R.2    Mlynarski, P.3    Papai, I.4    St-Amant, A.5    Ushio, J.6
  • 41
    • 0038023343 scopus 로고
    • Self-Consistent Molecular Hartree-Fock-Slater Calculations. I. The Computational Procedure
    • E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys., 2, 41 (1973). Self-Consistent Molecular Hartree-Fock-Slater Calculations. I. The Computational Procedure.
    • (1973) Chem. Phys. , vol.2 , pp. 41
    • Baerends, E.J.1    Ellis, D.E.2    Ros, P.3
  • 42
    • 36549093268 scopus 로고
    • The Determination of Molecular Structures by Density Functional Theory. The Evaluation of Analytical Energy Gradients by Numerical Integration
    • L. Versluis and T. Ziegler, J. Chem. Phys., 88, 322 (1988). The Determination of Molecular Structures by Density Functional Theory. The Evaluation of Analytical Energy Gradients by Numerical Integration.
    • (1988) J. Chem. Phys. , vol.88 , pp. 322
    • Versluis, L.1    Ziegler, T.2
  • 43
    • 34447260582 scopus 로고
    • An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules
    • B. Delley, J. Chem. Phys., 92, 508 (1990). An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules.
    • (1990) J. Chem. Phys. , vol.92 , pp. 508
    • Delley, B.1
  • 44
    • 0001172461 scopus 로고
    • Implementation of Ultrasoft Pseudopotentials in Ab Initio Molecular Dynamics
    • K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B, 43, 6796 (1991). Implementation of Ultrasoft Pseudopotentials in Ab Initio Molecular Dynamics.
    • (1991) Phys. Rev. B , vol.43 , pp. 6796
    • Laasonen, K.1    Car, R.2    Lee, C.3    Vanderbilt, D.4
  • 45
    • 0000277156 scopus 로고
    • Structures of Small Water Clusters Using Gradient-Corrected Density Functional Theory
    • K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett., 207, 208 (1993). Structures of Small Water Clusters Using Gradient-Corrected Density Functional Theory.
    • (1993) Chem. Phys. Lett. , vol.207 , pp. 208
    • Laasonen, K.1    Parrinello, M.2    Car, R.3    Lee, C.4    Vanderbilt, D.5
  • 47
    • 0013353427 scopus 로고
    • A Test of the Utility of Plane Waves for the Study of Molecules from First Principles
    • A. M. Rappe, J. D. Joannopoulos, and P. A. Bash, J. Am. Chem. Soc., 114, 6466 (1992). A Test of the Utility of Plane Waves for the Study of Molecules from First Principles.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 6466
    • Rappe, A.M.1    Joannopoulos, J.D.2    Bash, P.A.3
  • 48
    • 0001020259 scopus 로고
    • A New Computational Approach to Slater's-Xα Equation
    • H. Sambe and R. H. Felton, J. Chem. Phys., 62, 1122 (1975). A New Computational Approach to Slater's-Xα Equation.
    • (1975) J. Chem. Phys. , vol.62 , pp. 1122
    • Sambe, H.1    Felton, R.H.2
  • 49
    • 36749106524 scopus 로고
    • On Some Approximations in Applications of Xα Theory
    • B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys., 71, 3396 (1979). On Some Approximations in Applications of Xα Theory.
    • (1979) J. Chem. Phys. , vol.71 , pp. 3396
    • Dunlap, B.I.1    Connolly, J.W.D.2    Sabin, J.R.3
  • 50
    • 5244370391 scopus 로고
    • Numerical Solution of Poisson's Equation in Polyatomic Molecules
    • A. D. Becke and R. M. Dickson, J. Chem. Phys., 89, 2993 (1988). Numerical Solution of Poisson's Equation in Polyatomic Molecules.
    • (1988) J. Chem. Phys. , vol.89 , pp. 2993
    • Becke, A.D.1    Dickson, R.M.2
  • 51
    • 0001685342 scopus 로고
    • Direct Use of the Gradient for Investigating Molecular Energy Surfaces
    • H. F. Schaefer III, Ed., Plenum, New York
    • P. Pulay, in Applications of Electronic Structure Theory, H. F. Schaefer III, Ed., Plenum, New York, 1977. Direct Use of the Gradient for Investigating Molecular Energy Surfaces.
    • (1977) Applications of Electronic Structure Theory
    • Pulay, P.1
  • 52
    • 0001417828 scopus 로고
    • Analytical Gradient of the Linear Combination of Gaussian - Type-Local Spin Density Energy
    • R. Fournier, J. Andzelm, and D. R. Salahub, J. Chem. Phys., 90, 6371 (1989). Analytical Gradient of the Linear Combination of Gaussian - Type-Local Spin Density Energy.
    • (1989) J. Chem. Phys. , vol.90 , pp. 6371
    • Fournier, R.1    Andzelm, J.2    Salahub, D.R.3
  • 53
    • 0001765695 scopus 로고
    • Analytic Energy Derivatives in the Numerical Local Density-Functional Approach
    • B. Delley, J. Chem. Phys., 94, 7245 (1991). Analytic Energy Derivatives in the Numerical Local Density-Functional Approach.
    • (1991) J. Chem. Phys. , vol.94 , pp. 7245
    • Delley, B.1
  • 55
    • 36449000295 scopus 로고
    • Molecular Gradients and Hessians Implemented in Density Functional Theory
    • A. Komornicki and G. Fitzgerald, J. Chem. Phys., 98, 1398 (1993). Molecular Gradients and Hessians Implemented in Density Functional Theory.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1398
    • Komornicki, A.1    Fitzgerald, G.2
  • 56
    • 0001610389 scopus 로고
    • Analytic Second Derivatives of the Gradient-Corrected Density Functional Energy - Effect of Quadrature Weight Derivatives
    • B. G. Johnson and M. J. Frisch, Chem. Phys. Lett., 216, 133 (1993). Analytic Second Derivatives of the Gradient-Corrected Density Functional Energy - Effect of Quadrature Weight Derivatives.
    • (1993) Chem. Phys. Lett. , vol.216 , pp. 133
    • Johnson, B.G.1    Frisch, M.J.2
  • 58
    • 4243606192 scopus 로고
    • Unified Approach for Molecular Dynamics and Density-Functional Theory
    • R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985). Unified Approach for Molecular Dynamics and Density-Functional Theory.
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 59
    • 0343132391 scopus 로고
    • Time-Dependent Hartree-Fock Simulations of the Dynamics of Polyatomic Molecules
    • M. J. Field, J. Chem. Phys., 96, 4583 (1992). Time-Dependent Hartree-Fock Simulations of the Dynamics of Polyatomic Molecules.
    • (1992) J. Chem. Phys. , vol.96 , pp. 4583
    • Field, M.J.1
  • 60
    • 3943100466 scopus 로고
    • Ab Initio Molecular Dynamics Simulated Annealing at the Generalized Valence Bond Level -Application to a Small Nickel Cluster
    • B. Hartke and E. A. Carter, Chem. Phys. Lett., 216, 324 (1993). Ab Initio Molecular Dynamics Simulated Annealing at the Generalized Valence Bond Level -Application to a Small Nickel Cluster.
    • (1993) Chem. Phys. Lett. , vol.216 , pp. 324
    • Hartke, B.1    Carter, E.A.2
  • 61
    • 33646940952 scopus 로고
    • Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
    • J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys., 23, 327 (1977). Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes.
    • (1977) J. Comput. Phys. , vol.23 , pp. 327
    • Ryckaert, J.P.1    Ciccotti, G.2    Berendsen, H.J.C.3
  • 62
    • 11944256577 scopus 로고
    • Iterative Minimization Techniques for Ab Initio Total Energy Calculations - Molecular Dynamics and Conjugate Gradients
    • M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys., 64, 1045 (1992). Iterative Minimization Techniques for Ab Initio Total Energy Calculations - Molecular Dynamics and Conjugate Gradients.
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 63
    • 36549096442 scopus 로고
    • The Application of Density Functional Theory to the Optimization of Transition State Structures. I. Organic Migration Reactions
    • L. Fan and T. Ziegler, J. Chem. Phys., 92, 3645 (1990). The Application of Density Functional Theory to the Optimization of Transition State Structures. I. Organic Migration Reactions.
    • (1990) J. Chem. Phys. , vol.92 , pp. 3645
    • Fan, L.1    Ziegler, T.2
  • 64
    • 0642364764 scopus 로고
    • Nonlocal Density Functional Theory as a Practical Tool in Calculations on Transition States and Activation Energies. Applications to Elementary Reaction Steps in Organic Chemistry
    • L. Fan and T. Ziegler, J. Am. Chem. Soc., 114, 10890 (1992). Nonlocal Density Functional Theory as a Practical Tool in Calculations on Transition States and Activation Energies. Applications to Elementary Reaction Steps in Organic Chemistry.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 10890
    • Fan, L.1    Ziegler, T.2
  • 65
    • 0040205550 scopus 로고
    • Density Functional Transition States of Organic and Organometallic Reactions
    • R. V. Stanton and K. M. Merz Jr., J. Chem. Phys., 100, 434 (1994). Density Functional Transition States of Organic and Organometallic Reactions.
    • (1994) J. Chem. Phys. , vol.100 , pp. 434
    • Stanton, R.V.1    Merz Jr., K.M.2
  • 66
    • 33749426657 scopus 로고
    • Ab Initio and Density Functional Calculations on Ethylene Glycol
    • T. Oie, I. A. Topol, and S. K. Burt, J. Phys. Chem., 98, 1121 (1994). Ab Initio and Density Functional Calculations on Ethylene Glycol.
    • (1994) J. Phys. Chem. , vol.98 , pp. 1121
    • Oie, T.1    Topol, I.A.2    Burt, S.K.3
  • 67
    • 0028272468 scopus 로고
    • Ab Initio Studies of Lipid Model Species. 2. Conformational Analysis of Inositols
    • C. Liang, C. S. Ewig, T. R. Stouch, and A. T. Hagler, J. Am. Chem. Soc., 116, 3904 (1993). Ab Initio Studies of Lipid Model Species. 2. Conformational Analysis of Inositols.
    • (1993) J. Am. Chem. Soc. , vol.116 , pp. 3904
    • Liang, C.1    Ewig, C.S.2    Stouch, T.R.3    Hagler, A.T.4
  • 68
    • 0001198076 scopus 로고
    • Molecular Electrostatic Potentials and Chemical Reactivity
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • P. Politzer and J. S. Murray, in Reviews in Computational Chemistry, Vol. 2, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 273-312. Molecular Electrostatic Potentials and Chemical Reactivity.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 273-312
    • Politzer, P.1    Murray, J.S.2
  • 71
    • 0008534317 scopus 로고
    • Solvation of Ammonium Ion - A Molecular Dynamics Simulation with Nonadditive Potentials
    • L. X. Dang, Chem. Phys. Lett., 213, 541 (1993). Solvation of Ammonium Ion - A Molecular Dynamics Simulation with Nonadditive Potentials.
    • (1993) Chem. Phys. Lett. , vol.213 , pp. 541
    • Dang, L.X.1
  • 72
    • 0026095360 scopus 로고
    • Theoretical Studies of the Dihydrofolate Reductase Mechanism: Electronic Polarization of Bound Substrates
    • J. Bajorath, J. Kraut, Z. Li, D. H. Kitson, and A. T. Hagler, Proc. Natl. Acad. Sci. USA, 88, 6423 (1991). Theoretical Studies of the Dihydrofolate Reductase Mechanism: Electronic Polarization of Bound Substrates.
    • (1991) Proc. Natl. Acad. Sci. USA , vol.88 , pp. 6423
    • Bajorath, J.1    Kraut, J.2    Li, Z.3    Kitson, D.H.4    Hagler, A.T.5
  • 73
    • 0025972567 scopus 로고
    • Electron Redistribution on Binding of a Substrate to an Enzyme: Folate and Dihydrofolate Reductase
    • J. Bajorath, D. H. Kitson, G. Fitzgerald, J. Andzelm, J. Kraut, and A. T. Hagler, Proteins, 9, 217 (1991). Electron Redistribution on Binding of a Substrate to an Enzyme: Folate and Dihydrofolate Reductase.
    • (1991) Proteins , vol.9 , pp. 217
    • Bajorath, J.1    Kitson, D.H.2    Fitzgerald, G.3    Andzelm, J.4    Kraut, J.5    Hagler, A.T.6
  • 74
    • 0026353109 scopus 로고
    • Changes in the Electron Density of the Cofactor NADPH on Binding to E. coli Dihydrofolate Reductase
    • J. Bajorath, Z. Li, G. Fitzgerald, D. H. Kitson, M. Farnum, R. M. Fine, J. Kraut, and A. T. Hagler, Proteins, 11, 263 (1991). Changes in the Electron Density of the Cofactor NADPH on Binding to E. coli Dihydrofolate Reductase.
    • (1991) Proteins , vol.11 , pp. 263
    • Bajorath, J.1    Li, Z.2    Fitzgerald, G.3    Kitson, D.H.4    Farnum, M.5    Fine, R.M.6    Kraut, J.7    Hagler, A.T.8
  • 77
    • 0000098212 scopus 로고
    • Calculating the Properties of Hydrogen Bonds by Ab Initio Methods
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • See also S. Scheiner, in Reviews in Computational Chemistry, Vol. 2, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 165-218. Calculating the Properties of Hydrogen Bonds by Ab Initio Methods.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 165-218
    • Scheiner, S.1
  • 78
    • 0041140017 scopus 로고
    • Simulations of Peptide Conformational Dynamics and Thermodynamics
    • C. L. Brooks III and D. A. Case, Chem. Rev., 93, 2487 (1993). Simulations of Peptide Conformational Dynamics and Thermodynamics.
    • (1993) Chem. Rev. , vol.93 , pp. 2487
    • Brooks III, C.L.1    Case, D.A.2
  • 79
    • 84986501678 scopus 로고
    • Structural and Electronic Property Changes of the Nucleic Acid Bases upon Base Pair Formation
    • R. Santamaria and A. Vazquez, J. Comput. Chem., 15, 981 (1994). Structural and Electronic Property Changes of the Nucleic Acid Bases upon Base Pair Formation.
    • (1994) J. Comput. Chem. , vol.15 , pp. 981
    • Santamaria, R.1    Vazquez, A.2
  • 80
    • 0028080634 scopus 로고
    • Theoretical Investigation of the Hydrogen Bond Strengths in Guanine-Cytosine and Adenine-Thymine Base Pairs
    • I. R. Gould and P. A. Kollman, J. Am. Chem. Soc., 116, 2493 (1994). Theoretical Investigation of the Hydrogen Bond Strengths in Guanine-Cytosine and Adenine-Thymine Base Pairs.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 2493
    • Gould, I.R.1    Kollman, P.A.2
  • 81
    • 84956123907 scopus 로고
    • Towards Very Large Scale Electronic Structure Calculations
    • S. Baroni and P. Giannozzi, Europhys. Lett., 17, 547 (1992). Towards Very Large Scale Electronic Structure Calculations.
    • (1992) Europhys. Lett. , vol.17 , pp. 547
    • Baroni, S.1    Giannozzi, P.2
  • 82
    • 33645704666 scopus 로고
    • Orbital Formulation for Electronic Structure Calculations with Linear System-Size Scaling
    • F. Mauri, G. Galli, and R. Car, Phys. Rev. B, 47, 9973 (1993). Orbital Formulation for Electronic Structure Calculations with Linear System-Size Scaling.
    • (1993) Phys. Rev. B , vol.47 , pp. 9973
    • Mauri, F.1    Galli, G.2    Car, R.3
  • 83
    • 33744671412 scopus 로고
    • Unconstrained Minimization Approach for Electronic Computations Which Scales Linearly with System Size
    • P. Ordejon, D. A. Drabold, M. P. Grumback, and R. M. Martin, Phys. Rev. B, 48, 14646 (1993). Unconstrained Minimization Approach for Electronic Computations Which Scales Linearly with System Size.
    • (1993) Phys. Rev. B , vol.48 , pp. 14646
    • Ordejon, P.1    Drabold, D.A.2    Grumback, M.P.3    Martin, R.M.4
  • 84
    • 35949007371 scopus 로고
    • Density Matrix Electronic Structure Method with Linear System-Size Scaling
    • X. P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B, 47, 10891 (1993). Density Matrix Electronic Structure Method with Linear System-Size Scaling.
    • (1993) Phys. Rev. B , vol.47 , pp. 10891
    • Li, X.P.1    Nunes, R.W.2    Vanderbilt, D.3
  • 85
    • 0002378786 scopus 로고
    • Electron Density as the Basic Variable: A Divide-and-Conquer Approach to the Ab Initio Computation of Large Molecules
    • W. Yang, J. Mol. Struct. (THEOCHEM), 225, 461 (1992). Electron Density as the Basic Variable: A Divide-and-Conquer Approach to the Ab Initio Computation of Large Molecules.
    • (1992) J. Mol. Struct. (THEOCHEM) , vol.225 , pp. 461
    • Yang, W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.