Article
Path Sampling Simulations Reveal How the Q61L Mutation Alters the Dynamics of KRas.
The journal of physical chemistry. B - 8 Dec 2022
Roet Sander, Hooft Ferry, Bolhuis Peter G, Swenson David W H, Vreede Jocelyne
Abstract excerpt
Flexibility is essential for many proteins to function, but can be difficult to characterize. Experiments lack resolution in space and time, while the time scales involved are prohibitively long for straightforward molecular dynamics simulations. In this work, we present a multiple state transition path sampling simulation study of a protein that has been notoriously difficult to characterize in its active state....
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