A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.
A matrix of mass-weighted time velocity cross correla- tion functions was computed for all coarse-grained de- grees of freedom with a maximum correlation time of 2 ps
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Fast Sampling of Protein Conformational Dynamics
A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.