On the use of electrostatic potential derived charges in molecular mechanics force fields. The relative solvation free energy ofcis- andtrans-N-methyl-acetamide-Reference-Cited by-同舟云学术

On the use of electrostatic potential derived charges in molecular mechanics force fields. The relative solvation free energy ofcis- andtrans-N-methyl-acetamide

Published:1991-12 Issue:10 Volume:12 Page:1232-1236
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Cieplak Piotr,Kollman Peter

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference24 articles.

1. Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

2. Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids

3. A new force field for molecular mechanical simulation of nucleic acids and proteins

4. A transferable distributed multipole model for the electrostatic interactions of peptides and amides

5. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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