Molecular dynamics simulations have seen extensive use across disciplines including condensed matter physics, structural biology, chemistry and materials science. These algorithms assist in validating experimental results and extracting functional characteristics from structural information. Due to their large relative size, many biological systems are limited to all-atom models that calculate system dynamics from empirical interaction parameters and classical mechanics. Effects related to electronic structure cannot be resolved within these approximations and instead require quantum mechanical treatments such as Kohn-Sham density functional theory. In this talk, we will discuss several methods and motivations for incorporating density functional theory calculations of electronic structure into molecular dynamics simulations of biological systems.
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