Journal Article 3D-RISM theory Research Support, Non-U.S. Gov't chignolin classical density functional theory 3D-FFT Amino Acids Oligopeptides Organic Chemicals Peptides Plant Proteins Polymers Published Erratum amino acid side-chain chymotrypsin inhibitor 2 graphics processing unit high-pressure unfolding hydrophobic solute massively parallel machine protein reference interaction site model salvation-free-energy solvation free energy temperature and pressure dependences of solvation free energy thermal denaturation water