Protein solvation from theory and simulation: Exact treatment of Coulomb interactions in three-dimensional theories.

ABSTRACT: Solvation forces dominate protein structure and dynamics. Integral equation theories allow a rapid and accurate evaluation of the effect of solvent around a complex solute, without the sampling issues associated with simulations of explicit solvent molecules. Advances in integral equation theories make it possible to calculate the angle dependent average solvent structure around an irregular molecular solution. We consider two methodological problems here: the treatment of long-ranged forces without the use of artificial periodicity or truncations and the effect of closures. We derive a method for calculating the long-ranged Coulomb interaction contributions to three-dimensional distribution functions involving only a rewriting of the system of integral equations and introducing no new for

SUBMITTER: Perkyns JS 

PROVIDER: S-EPMC2833187 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature