Molecular dynamics free energy calculations to assess the possibility of water existence in protein nonpolar cavities.

ABSTRACT: Are protein nonpolar cavities filled with water molecules? Although many experimental and theoretical investigations have been done, particularly for the nonpolar cavity of IL-1 beta, the results are still conflicting. To study this problem from the thermodynamic point of view, we calculated hydration free energies of four protein nonpolar cavities by means of the molecular dynamics thermodynamic integration method. In addition to the IL-1 beta cavity (69 A(3)), we selected the three largest nonpolar cavities of AvrPphB (81 A(3)), Trp repressor (87 A(3)), and hemoglobin (108 A(3)) from the structural database, in view of the simulation result from another study that showed larger nonpolar cavities are more likely to be hydrated. The calculations were performed with flexible and rigid prote

SUBMITTER: Oikawa M 

PROVIDER: S-EPMC2884266 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature