Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent

Man, VH; Wu, XW; He, XB; Xie, XQ; Brooks, BR; Wang, JM

Wang, JM (corresponding author), Univ Pittsburgh, Dept Pharmaceut Sci, Sch Pharm, Pittsburgh, PA 15261 USA.; Wang, JM (corresponding author), Univ Pittsburgh, Computat Chem Genom Screening Ctr, Sch Pharm, Pittsburgh, PA 15261 USA.; Wu, XW; Brooks, BR (corresponding author), NHLBI, Lab Computat Biol, NIH, Bethesda, MD 20892 USA.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (2): 1086

Abstract

A double exponential (DE) functional form for Lennard-Jones (LJ) interactions, proposed in our previous study, has many advantages over LJ potentials ......

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