I will discuss two directions of methods development for enhanced kinetics simulations of conformational changes in complex molecules. Long-time relaxation dynamics will be described via the calculation of time-correlation functions from enhanced dynamical trajectories that are reweighted according to the formalism of stochastic path integrals so that unperturbed kinetics can be recovered in theory exactly. A atomistic-to-continuum model, with parameters of a Kirkchoff elastic description derived from molecular dynamcs simulations will also be used to generate large-scale long-time conformational dynamics. Application to nucleic acids and nucleo-protein complexes will be featured.

Long-time and large-scale conformational kinetics in biomolecular systems

251st National Meeting (2016)

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