Solvent-induced forces between solutes: A time- and space-resolved molecular dynamics study

Abstract

A molecular dynamics statistical mechanical simulation study of solvent-induced forces (SIFs) acting between two fixed model solutes in a bath of 727 water molecules is reported. Simulations were run up to 500 ps on a multiprocessor system, involving 60 T800-20 transputers. Results are discussed within the statistical mechanical approach of inherent structures. It is shown that SIFs are associated with the occurrence of nonpermanent, but longer-lived statistically relevant solvent configurations promoted by solutes. Their size and sign are shown to be critically dependent on the type of solute, solute–solute distance, and mutual orientation. These features give SIFs the specificity character crucially required for functional interactions and for functional conformation and dynamics of biomolecules.