Analytical first derivatives of molecular surfaces with respect to nuclear coordinates
作者： Maurizio Cossi , Benedetta Mennucci , Roberto Cammi
DOI: 10.1002/(SICI)1096-987X(19960115)17:1<57::AID-JCC6>3.0.CO;2-#
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sci-hub.se 参考文章(26)
M. Dupuis, S. A. Maluendes, HONDO: A General Atomic and Molecular Electronic Structure System Springer Netherlands. pp. 277- 342 ,(1989) , 10.1007/978-94-011-3032-5_12
Alexander I. Kitaigorodsky, Alexander J. Pertsin, The atom-atom potential method ,(1987)
Timothy J. Richmond, Solvent accessible surface area and excluded volume in proteins: Analytical equations for overlapping spheres and implications for the hydrophobic effect Journal of Molecular Biology. ,vol. 178, pp. 63- 89 ,(1984) , 10.1016/0022-2836(84)90231-6
Jacopo Tomasi, Maurizio Persico, Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent Chemical Reviews. ,vol. 94, pp. 2027- 2094 ,(1994) , 10.1021/CR00031A013
V. Gogonea, E. Ōsawa, Implementation of solvent effect in molecular mechanics Part 3. The first- and second-order analytical derivatives of excluded volume Journal of Molecular Structure. ,vol. 311, pp. 305- 324 ,(1994) , 10.1016/S0022-2860(10)80040-7
Michael L. Connolly, Computation of molecular volume Journal of the American Chemical Society. ,vol. 107, pp. 1118- 1124 ,(1985) , 10.1021/JA00291A006
R. J. Zauhar, R. S. Morgan, Computing the electric potential of biomolecules: application of a new method of molecular surface triangulation Journal of Computational Chemistry. ,vol. 11, pp. 603- 622 ,(1990) , 10.1002/JCC.540110509
J. L. Pascual-ahuir, E. Silla, I. Tuñon, GEPOL: an improved description of molecular surfaces. III.: a new algorithm for the computation of a solvent-excluding surface Journal of Computational Chemistry. ,vol. 15, pp. 1127- 1138 ,(1994) , 10.1002/JCC.540151009
R. Cammi, J. Tomasi, Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates Journal of Chemical Physics. ,vol. 101, pp. 3888- 3897 ,(1994) , 10.1063/1.467506
B. Lee, F.M. Richards, The interpretation of protein structures: Estimation of static accessibility Journal of Molecular Biology. ,vol. 55, pp. 379- IN4 ,(1971) , 10.1016/0022-2836(71)90324-X