On the use of quantum energy surfaces in the derivation of molecular force fields
- 30 November 1994
- journal article
- Published by Elsevier in Computer Physics Communications
- Vol. 84 (1-3) , 131-155
- https://doi.org/10.1016/0010-4655(94)90208-9
Abstract
No abstract availableKeywords
This publication has 49 references indexed in Scilit:
- A 500 ps molecular dynamics simulation study of interleukin-1β in waterJournal of Molecular Biology, 1992
- Structure and dynamics of Cl−(H2O)20 clusters: The effect of the polarizability and the charge of the ionThe Journal of Chemical Physics, 1992
- Molecular dynamics of proteins with the OPLS potential functions. Simulation of the third domain of silver pheasant ovomucoid in waterJournal of the American Chemical Society, 1990
- Direct evaluation of nonbonding interactions from ab initio calculationsJournal of the American Chemical Society, 1989
- Theoretical studies of the structure and molecular dynamics of a peptide crystalBiochemistry, 1988
- Simulations of Proteins in WateraAnnals of the New York Academy of Sciences, 1986
- Solution conformation of a heptadecapeptide comprising the DNA binding helix F of the cyclic AMP receptor protein of Escherichia coliJournal of Molecular Biology, 1985
- Born–Oppenheimer energy surfaces of similar molecules: Interrelations between bond lengths, bond angles, and frequencies of normal vibrations in alkanesThe Journal of Chemical Physics, 1982
- Energy functions for peptides and proteins. II. Amide hydrogen bond and calculation of amide crystal propertiesJournal of the American Chemical Society, 1974
- Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of AlkanesThe Journal of Chemical Physics, 1970