Protein dynamics are intimately coupled with solvation force fluctuations. To tackle a key challenge in protein conformational sampling, e.g. selectively activating protein functional dynamics versus protein unfolding dynamics, a solvation force based sampling scheme is developed. In this method, we employed the orthogonal space sampling scheme to selectively accelerate solvation force fluctuation and associated protein structural fluctuation. As demonstrated on several well characterized protein systems, this solvation force fluctuation based algorithm can robustly enable ab initio prediction of protein functional dynamcis. Notably, in these simulation studies, no functional dynamics irrelevant unfolding (even local unfolding) is activated.

Sampling protein functional dynamics via solvation force fluctuation

252nd National Meeting (2016)

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