POTENTIAL-ENERGY FUNCTIONS

When energy is a critical quantity, accurate biomolecular simulations rest in substantial part on accurate potential energy functions (force fields). Improvements in methodology for determining parameters - par ticularly, in the systematic use of computational data obtained from q uantum chemical calculations - and enhancements in functional form are leading to better potential energy functions. New calculations have b een developed for water (including calculations that incorporate elect ronic polarizability to take account of the degree to which a molecule can be polarized), proteins, nucleic acids, carbohydrates, lipids, an d general organic molecules. Most notably, two new biomolecular force fields have recently been derived and significant redeterminations of the parameters of two existing biomolecular force fields have been car ried out. Some progress has also been made in incorporating polarizabi lity into potential energy functions for molecules in general and in i mproving the treatment of metal-ligand interactions in systems of biom olecular interest.