General van der Waals potential for common organic molecules

Rui Qi; Qiantao Wang; Pengyu Ren

doi:10.1016/j.bmc.2016.07.062

General van der Waals potential for common organic molecules

Bioorg Med Chem. 2016 Oct 15;24(20):4911-4919. doi: 10.1016/j.bmc.2016.07.062. Epub 2016 Aug 2.

Authors

Rui Qi¹, Qiantao Wang², Pengyu Ren³

Affiliations

¹ Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, United States.
² West China School of Pharmacy, Sichuan University, Chengdu 610041, China.
³ Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, United States. Electronic address: pren@mail.utexas.edu.

Abstract

This work presents a systematic development of a new van der Waals potential (vdW2016) for common organic molecules based on symmetry-adapted perturbation theory (SAPT) energy decomposition. The Buf-14-7 function, as well as Cubic-mean and Waldman-Hagler mixing rules were chosen given their best performance among other popular potentials. A database containing 39 organic molecules and 108 dimers was utilized to derive a general set of vdW parameters, which were further validated on nucleobase stacking systems and testing organic dimers. The vdW2016 potential is anticipated to significantly improve the accuracy and transferability of new generations of force fields for organic molecules.

Keywords: Energy decomposition; Force field; SAPT; Van der Waals.

Publication types

Research Support, Non-U.S. Gov't
Research Support, N.I.H., Extramural

MeSH terms

Hydrophobic and Hydrophilic Interactions
Organic Chemicals / chemistry*

Substances

Organic Chemicals

Abstract

Publication types

MeSH terms

Substances

Grants and funding