Solvation and cavity occupation in biomolecules.

ABSTRACT:

Background

Solvation density locations are important for protein dynamics and structure. Knowledge of the preferred hydration sites at biomolecular interfaces and those in the interior of cavities can enhance understanding of structure and function. While advanced X-ray diffraction methods can provide accurate atomic structures for proteins, that technique is challenged when it comes to providing accurate hydration structures, especially for interfacial and cavity bound solvent molecules.

Methods

Advances in integral equation theories which include more accurate methods for calculating the long-ranged Coulomb interaction contributions to the three-dimensional distribution functions make it possible to calculate angle dependent average solvent structure, accurately, around an

SUBMITTER: Lynch GC 

PROVIDER: S-EPMC4339624 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature