In explicitly solvated protein systems, protonation and deprotonation processes are likley to couple with long timescale protein dynamics. These non-trivial motions have been a major bottleneck to practically predict unusual pKa shifts. The orthogonal space sampling scheme, which uniquely accelerates a focused (geometrical or chemical) change and its coupled cooperative environmental response, provides a powerful solution to this problem. To efficiently sample weakly-coupled long-range dynamics, a high-order orthogonal space tempering algorithm is successfully developed, implemented and tested. In this talk, recent successful results will be presented.

How do protein long-timescale motions influence pKa values: A study by high-order orthogonal space sampling

248th National Meeting (2014)

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