
Calculation of Proteins’ Total Side-Chain Torsional Entropy and Its Influence on Protein–Ligand Interactions
Keywords: MC, Monte Carlo; MD, molecular dynamics; LJ, Lennard–Jones; SB, salt bridge; HB, hydrogen bond; IS, implicit solvent; SASA, solvent-accessible surface area; CaM, calmodulin; PYP, photoactive yellow protein; WL, Wang–Landauside-chain entropy; configuration