A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.
Consortium, Uniprot: a worldwide hub of protein knowledge, Nucleic Acids Res.47, D506 (2019)
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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.