Christopher I. Bayly

TL;DR: Weiner et al. as mentioned in this paper derived a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases.

TL;DR: In this paper, the authors present an approach to generate electrostatic potential (ESP) derived charges for molecules, which optimally reproduce the intermolecular interaction properties of molecules with a simple two-body additive potential, provided that a suitably accurate level of quantum mechanical calculation is used to derive the ESP around the molecule.

TL;DR: The parameters presented here for use with the AM1‐BCC method present a fast, accurate, and robust alternative to HF/6‐31G* ESP‐fit charges for general use withThe AMBER force field in computer simulations involving organic small molecules.

TL;DR: The AM1-BCC method as mentioned in this paper was proposed to generate high-quality atomic charges for use in condensed-phase simulations, where the underlying features of the electron distribution including formal charge and delocalization are first captured by AM1 atomic charge for the individual molecule.

TL;DR: In this article, a two-stage electrostatic potential fit charge model (two-stage RESP) was applied to conformational analysis and the calculation of intermolecular interactions.