A major challenge in molecular simulation is reaching experimentally relevant timescales.  We have developed a new approach for simulating long timescale dynamics using Markov State Models (MSMs)which can overcome these key challenges.  I will demonstrate this method with applications to all-atom molecular simulations  on the millisecond timescale and beyond, with applications to  protein conformational change in disease-relevant drug targets of kinases.  In particular, these simulations reveal novel druggable targets with the potential for more selective kinase drugs as well as give insight into the fundamental mechanisms of how these key proteins operate.

All-atom, millisecond-scale simulations of kinase activation dynamics yield novel drug targets

248th National Meeting (2014)

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