“…The accurate prediction of the torsional energy landscape of a molecule plays a crucial role in chemical and biological processes, such as estimating the selectivity of chemical reactions, [1,2,3,4,5] protein folding, [6,7] drug design through docking simulations, [8,9] and molecular electronics, [10,11,12,13,14,15] etc. Density functional theory (DFT) calculations play an essential role in estimating the torsional energy profile [1,11,12] and also serve as a benchmark for force-field parameterization in molecular dynamics simulations.…”