Microsecond timescale MD simulations at the transition state of PmHMGR predict remote allosteric residues

Taylor R. Quinn,Calvin N. Steussy,Brandon E. Haines,Jinping Lei,Wei Wang,Fu Kit Sheong,Cynthia V. Stauffacher,Xuhui Huang,Per-Ola Norrby,Paul Helquist,Olaf Wiest

Chemical Science（2021）

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摘要

Transition state force fields enable MD simulations at the transition state of HMGCoA reductase that sample the transition state ensemble on the μs timescale to identify remote residues that affect the reaction rate.

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