PHEPS: web-based pH-dependent Protein Electrostatics Server.

ABSTRACT: PHEPS (pH-dependent Protein Electrostatics Server) is a web service for fast prediction and experiment planning support, as well as for correlation and analysis of experimentally obtained results, reflecting charge-dependent phenomena in globular proteins. Its implementation is based on long-term experience (PHEI package) and the need to explain measured physicochemical characteristics at the level of protein atomic structure. The approach is semi-empirical and based on a mean field scheme for description and evaluation of global and local pH-dependent electrostatic properties: protein proton binding; ionic sites proton population; free energy electrostatic term; ionic groups proton affinities (pK(a,i)) and their Coulomb interaction with whole charge multipole; electrostatic potential of w

SUBMITTER: Kantardjiev AA 

PROVIDER: S-EPMC1538834 | biostudies-literature | 2006 Jul

REPOSITORIES: biostudies-literature