Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Lahey, SLJ; Phuc, TNT; Rowley, CN

Rowley, CN (corresponding author), Mem Univ Newfoundland, Dept Chem, St John, NF A1B 3T4, Canada.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020; 60 (12): 6258

Abstract

Many drug molecules contain biaryl fragments, resulting in a torsional barrier corresponding to rotation around the bond linking the aryls. The potent......

Full Text Link