Journal ArticleDOI
The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
TLDR
In this paper, the van der Waals (vdW) interactions of rare-gas atoms can be used to formulating the representation of vdW nonbonded interactions in molecular mechanics force fields.Abstract:
This paper explores the premise that insights gained from studying the well-characterized van der Waals (vdW) interactions of rare-gas atoms can be used advantageneoulsy in formulating the representation of vdW nonbonded interactions in molecular mechanics force fields, a subject to which little attention has been givin to dateread more
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Journal ArticleDOI
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
TL;DR: In this paper, a general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques.
Journal ArticleDOI
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
TL;DR: The first published version of the Merck molecular force field (MMFF) is MMFF94 as mentioned in this paper, which is based on the OPLS force field and has been applied to condensed-phase processes.
Journal ArticleDOI
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
TL;DR: In this article, a general force field, CLAYFF, was developed for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions, and the potentials were derived from parametrizations incorporating structural and spectroscopic data for a variety of simple hydrated compounds.
Book ChapterDOI
Force fields for protein simulations
Jay W. Ponder,David A. Case +1 more
TL;DR: The chapter focuses on a general description of the force fields that are most commonly used at present and gives an indication of the directions of current research that may yield better functions in the near future.
Journal ArticleDOI
Empirical force fields for biological macromolecules: overview and issues.
TL;DR: An overview of the issues associated with the development and application of empirical force fields to biomolecular systems and a summary of the force fields commonly applied to the different classes of biomolecules are presented.