PHEPS: web-based pH-dependent Protein Electrostatics Server

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 physicochemicalcharacteristicsatthelevelofprotein 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 (pKa,i) and their Coulomb interaction with whole charge multipole; electrostatic potential of whole molecule at fixed pH and pH-dependent local electrostatic potentials at user-defined set of points. The speed of calculation is based on fast determination of distance-dependent pair charge-charge inter...

• Type: Journal
• Year: 2006
• Where: NAR
• Authors: Alexander A. Kantardjiev, Boris P. Atanasov
• Keywords: Electrostatic, Electrostatic Potentials, NAR 2006, Ph-dependent Protein Electrostatics