THEORY OF ELECTROSTATIC INTERACTIONS IN MACROMOLECULES

In the past year, substantial progress has been made in the modeling o f electrostatic interactions in biomolecules. This review highlights a dvances in the following areas: first, the efficient computation of lo ng-range electrostatic interactions in detailed molecular simulations; second, the application of the Poisson-Boltzmann electrostatic model in conformational analysis; third, the application of the Poisson-Bolt zmann model in quantum chemistry calculations; fourth, the development of atomic parameters; and finally, the modeling of ionization equilib ria in proteins.