Abstract:Although in principle theory and computation can provide detailed description and prediction of protein’s structure and dynamics at atomic level, but practical realization of such a goal is still an extremely challenging task. Among many difficulties, a major one is the lack of accurate description for protein interaction. Electrostatic interaction is perhaps the most important interaction in biomolecules, but so far the molecular force fields widely used to study biomolecular systems lack the polarization effect. Based on a novel fragment approach for proteins, we developed polarized protein-specific force field which takes into account structure-specific electrostatic polarization of protein systems. Systematic studies of various protein systems demonstrated the critical effect of polarization, especially the polarization of hydrogen bonds, on protein’s structure, protein-ligand binding, protein dynamics and protein-protein interaction.

Location: 606 conference room

Date and time: June 7th, 2011    9:30 A.M.