Infinitely dilute partial molar properties of proteins from computer simulation.

ABSTRACT: A detailed understanding of temperature and pressure effects on an infinitely dilute protein's conformational equilibrium requires knowledge of the corresponding infinitely dilute partial molar properties. Established molecular dynamics methodologies generally have not provided a way to calculate these properties without either a loss of thermodynamic rigor, the introduction of nonunique parameters, or a loss of information about which solute conformations specifically contributed to the output values. Here we implement a simple method that is thermodynamically rigorous and possesses none of the above disadvantages, and we report on the method's feasibility and computational demands. We calculate infinitely dilute partial molar properties for two proteins and attempt to distinguish the the

SUBMITTER: Ploetz EA 

PROVIDER: S-EPMC4234426 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature