Junmei Wang

A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations

Abstract Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third‐generation point...

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

In this study, we present conformational energies for a molecular mechanical model (Parm99) developed for organic and biological molecules using the restrained electrostatic pot...

Development and testing of a general amber force field

Abstract We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic a...

Automatic atom type and bond type perception in molecular mechanical calculations