A method to compute true reaction coordinates from energy relaxation simulations, claimed to accelerate protein conformational sampling by 10^5 to 10^15-fold and to reveal a mechanism for PDZ allostery.
Q. At any instant t, when the system configuration is at 饾憚=(饾憽)鈭坺饾憚=,C,饾憚=,CD
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Enhanced Sampling of Protein Conformational Changes via True Reaction Coordinates from Energy Relaxation
A method to compute true reaction coordinates from energy relaxation simulations, claimed to accelerate protein conformational sampling by 10^5 to 10^15-fold and to reveal a mechanism for PDZ allostery.