A new electrostatic model for molecular mechanics force fields
- 30 November 2000
- journal article
- research article
- Published by Elsevier in Journal of Molecular Structure
- Vol. 556 (1-3) , 1-21
- https://doi.org/10.1016/s0022-2860(00)00641-4
Abstract
No abstract availableKeywords
This publication has 33 references indexed in Scilit:
- Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure PredictionThe Journal of Physical Chemistry A, 1999
- Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training setJournal of Computational Chemistry, 1999
- All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of ProteinsThe Journal of Physical Chemistry B, 1998
- Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compoundsJournal of Computational Chemistry, 1998
- Comparison of methods for deriving atomic charges from the electrostatic potential and momentsJournal of Computational Chemistry, 1998
- Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94Journal of Computational Chemistry, 1996
- A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic MoleculesJournal of the American Chemical Society, 1995
- Optimization of parameters of nonbonded interactions in a spectroscopically determined force fieldComputers & Chemistry, 1993
- Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structuresJournal of Computational Chemistry, 1991
- Distributed multipole analysisMolecular Physics, 1985