Journal of Chemical Physics, Vol.101, No.3, 2407-2420, 1994
Solvent-Induced Forces Between Solutes - A Time-Resolved and Space-Resolved Molecular-Dynamics Study
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.