The classical Drude oscillator model represents a computationally efficient approach for the explicit treatment of electronic polarizability in an empirical force field.  The model allows for extended MD simulations of proteins and other macromolecules allowing for investigation of the relationship of different environments and conformations to the electronic structure of proteins and their surrounding environment, as defined in the context of the Drude force field.  Results will be presented from simulations of several proteins and peptides focusing on variations in dipole moments in both the proteins and surrounding water, solutes and ligands and their impact on intra- and intermolecular interactions.

Electronic response in proteins and their environment using the classical Drude oscillator polarizable force field

ACS Fall 2021

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