Correlated solvent-induced forces on a protein at single residue resolution: relation to conformation, stability, dynamics and function

Solvent-induced forces (SIFs) acting on single residues of BPTI (bovine pancreatic trypsin inhibitor) are obtained by molecular dynamics simulations. Our procedure takes into full account the demonstrated inherently strong non-additivity of SIFs. Cross-correlations of instantaneous SIFs on distant residue pairs endorse the view that SIFs are caused by the concurrent action of all residues on solvent configurations. This agrees with the many-body character of the potential of mean force. The elicited collective origin of SIFs helps towards a sounder understanding of their role.