Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations.

ABSTRACT: Alkali (Li(+), Na(+), K(+), Rb(+), and Cs(+)) and halide (F(-), Cl(-), Br(-), and I(-)) ions play an important role in many biological phenomena, roles that range from stabilization of biomolecular structure, to influence on biomolecular dynamics, to key physiological influence on homeostasis and signaling. To properly model ionic interaction and stability in atomistic simulations of biomolecular structure, dynamics, folding, catalysis, and function, an accurate model or representation of the monovalent ions is critically necessary. A good model needs to simultaneously reproduce many properties of ions, including their structure, dynamics, solvation, and moreover both the interactions of these ions with each other in the crystal and in solution and the interactions of ions with other molec

SUBMITTER: Joung IS 

PROVIDER: S-EPMC2652252 | biostudies-literature | 2008 Jul

REPOSITORIES: biostudies-literature