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Development of an Effective Polarizable Bond Method for Bio-Molecular Simulation

Changge JI
East China Normal University

A major challenge in the present force field development is how to accurately describe electrostatic interaction in biomolecular systems, in particular, how to properly include the polarization effect in MD simulation. We have developed a practical polarizable model, termed Effective Polarizable Bond method (EPB), to include polarization effects efficiently in biomolecular simulation. The EPB model keeps the “effective charge” character of the classical force field and provides a good correction to the traditional force field for MD simulation by introducing “fluctuating" character for atomic charges of polarizable groups. Different from other polarizable models, the dynamic effect polarization cost energy is implicitly included in the present method.