Molecular dynamics (MD) simulations are an extremely powerful tool in computational biophysics, enabling the study of biomolecular dynamics with excellent spatiotemporal resolution. However, MD simulations can become trapped in free energy minima, preventing ergodic sampling even with state-of-the-art computing power. Generalized ensemble techniques, such as the adaptive biasing force (ABF) and dynamic reference restraining (DRR) methods, have traditionally been used to enhance sampling in MD simulations by flattening the free energy along a predefined order parameter. Here, I present our work developing a novel enhanced sampling method, adaptive dynamic reporting (ADR). ADR performs comparably to the robust ABF enhanced sampling method while enabling the usage of complex order parameters and constraints. Moreover, compared to DRR, ADR approaches uniform sampling in the order parameter space for a significantly larger range of simulation parameters.

Adaptive dynamic reporting: A novel enhanced sampling method

2019 Spring National Meeting

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