ELECTROSTATIC INTERACTIONS IN MACROMOLECULES

Electrostatic effects in macromolecules depend on a delicate balance between charge-charge and charge-solvent interactions. The past year has seen continued development in the treatment of both charge distributions, and of solvent, along with significant improvements in the algorithms used. Methods that combine implicit solvent models, especially those based on Poisson and Poisson-Boltzmann formulism, with other theoretical methods, such as molecular dynamics and quantum mechanics, have become widely used. A combination of implicit solvent models with quantum mechanics is beginning to yield improved charge distribution schemes. Use of electrostatic models has improved solvent treatment in dynamics simulations, while dynamic methods have helped incorporate the effects of molecular motions into electrostatic calculations. Development of hybrid approaches and cross-checking of different models against each other will be a continuing theme in the study of macromolecular electrostatics.