Force Fields for Protein Simulations

摘要: Publisher Summary The chapter focuses on a general description of the force fields that are most commonly used at present, and it gives an indication directions current research may yield better functions in near future. After brief survey models, mostly generated during 1990s, focus is field taking developing new models. protein incorporate relatively simple potential energy function: emphasis use continuum methods to model electrostatic effects hydration introduction polarizability electronic response changes environment. Some history performance widely based equation simplest function or closely related equations reviewed. outlines some promising developments go beyond this, primarily by altering way interactions treated. atomic multipoles off-center charge distributions, as well attempts polarizability, also discussed chapter.