Quantum Mechanics-Based Polarizable Force Field for Proteins

Quantum Mechanics-Based Polarizable Force Field for Proteins 

East China Normal University, Shanghai 200062, China NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China 

Department of Chemistry, New York University, New York, NY 10003 John. zhang nyu. edu 

Molecular modeling and computer simulation with empirical potential energy function (force field) are now routinely carried out to help understand and predict structures and dynamics of proteins and other macromolecules of biological relevance in water and membrane environments. After over 40 years of development, popular force fields such as AMBER, CHARMM, OPLS and GROMOS have been widely employed in biomolecular simulations. These force fields are used dominantly in highly optimized molecular dynamics 

The predictive power of computer simulation relies heavily on the accuracy offeree field and the efficiency of phase space sampling. The broader and comprehensive applications of biomolecular simulation have highlighted the limitations of the existing force fields, and there is an urgent need to develop next generation force field that includes electrostatic polarization for biomolecules. The desired polarizable or polarized force fields should be ideally based on quantum mechanical calculations of biomolecules, which is a challenging task for computational chemists. 

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