GAME: A computer graphics method for calculating and displaying the molecular electrostatic potential

Journal of Molecular Graphics - Tập 13 - Trang 2-9 - 1995
Helmut Hayd1, Andreas Bergner1, Heinzwerner Preuss1
1Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart, Germany

Tài liệu tham khảo

1981 Gadre, 1990, Application of rigorous bounds for efficient evaluation of molecular electrostatic potentials, Chem. Phys. Lett., 170, 271, 10.1016/0009-2614(90)87127-D Cox, 1981, Representation of the molecular electrostatic potential by a net atomic charge model, J. Comp. Chem., 2, 304, 10.1002/jcc.540020312 Sokalski, 1983, Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence, Chem. Phys. Lett., 98, 86, 10.1016/0009-2614(83)80208-5 Williams, 1988, Representation of the molecular electrostatic potential by atomic multipole and bond dipole models, J. Comp. Chem., 9, 745, 10.1002/jcc.540090705 Etchebest, 1982, The calculation of the molecular electrostatic potential from a multipole expansion based on localized orbitals and developed at their centroids: Accuracy and applicability for macromolecular computations, Theor. Chim. Acta, 62, 17, 10.1007/BF00551050 Rauhut, 1993, Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations, J. Comp. Chem., 14, 503, 10.1002/jcc.540140502 Stone, 1981, Distributed multipole analysis, or how to describe a molecular charge distribution, Chem. Phys. Lett., 83, 233, 10.1016/0009-2614(81)85452-8 Bondi, 1964, van der Waals volumes and radii, J. Phys. Chem., 68, 441, 10.1021/j100785a001 Quarendon, 1984, Display of quantum mechanical properties on van der Waals surfaces, J. Mol. Graphics, 2, 4, 10.1016/0263-7855(84)80021-1 Nakamura, 1984, A new approach to illustrating electrostatic molecular surfaces, J. Mol. Graphics, 2, 14, 10.1016/0263-7855(84)80023-5 Sokalski, 1991, Efficient method for the generation and display of electrostatic potential surfaces from ab-initio wavefunctions, J. Mol. Graphics, 9, 74, 10.1016/0263-7855(91)85001-F Thomson, 1988, Theoretical studies of the electrostatic potential of some enzyme inhibitors using computer graphics techniques, J. Mol. Graphics, 6, 171, 10.1016/0263-7855(88)80071-7 Purvis, 1986, On the graphical display of molecular electrostatic force-fields and gradients of the electron density, J. Mol. Graphics, 4, 88, 10.1016/0263-7855(86)80003-0 Hermsmeier, 1989, A graphical representation of the electrostatic potential and electric field on a molecular surface, J. Mol. Graphics, 7, 150, 10.1016/0263-7855(89)80019-0 Bader, 1987, Properties of atoms in molecules: Atomic volumes, J. Am. Chem. Soc., 109, 7968, 10.1021/ja00260a006 Bader, 1967, Molecular charge distributions and chemical binding, J. Chem. Phys., 46, 3341, 10.1063/1.1841222 Igel-Mann, 1988, Pseudopotentials for main group elements (IIIa through VIIa), Mol. Phys., 65, 1321, 10.1080/00268978800101811 Bergner, 1993, Ab initio energy-adjusted pseudopotentials for the elements of groups 13 to 17, Mol. Phys., 80, 1431, 10.1080/00268979300103121 Savin, 1982, The correlated electron density of the Li atom—a test for density functionals and semiempirical pseudopotentials, Chem. Phys. Lett., 92, 503, 10.1016/0009-2614(82)87049-8 Weinstein, 1977, Models for molecular mechanisms in drug-receptor interactions. Serotonin and 5-hydroxyindole complexes with imidazolium cation, Int. J. Quant. Chem. QSB4, 4, 253 Hayd, 1993, Auswertung von Ab-initio-Rechnungen mit Mitteln der Computergraphik Lorensen, 1987, Marching cubes: A high resolution 3D surface construction algorithm, Comput. Graphics, 21, 163, 10.1145/37402.37422 Kendrik, 1991, Calculation and display of electrostatic potentials, J. Mol. Graphics, 9, 182, 10.1016/0263-7855(91)80007-M Fraschio, F.X. POLYZENT. Institut für Theoretische Chemie der Universität Stuttgart, Stuttgart, Germany Hayd, 1990, Visualization programs for ab initio calculations, 209 Howard, 1991 Bergner, A., Hayd, H., and Preuss, H. 1994 (to be published) Hayd, H., Bergner, A., and Preuss, H. Intermolecular Interactions. The complete video clip is available as a VHS tape Bartlett, 1975, Theoretical treatment of multiple site reactivity in large molecules, Chem. Phys. Lett., 30, 441, 10.1016/0009-2614(75)80027-3 Baker, 1985, Classical chemical concepts from ab initio SCF calculations, Theor. Chim. Acta, 68, 221, 10.1007/BF00526773 Pathak, 1990, Maximal and minimal characteristics of molecular electrostatic potentials, J. Chem. Phys., 93, 1770, 10.1063/1.459703