Classical sampling strategies, such as umbrella sampling, replica exchange and order parameter space random walk (ABF, metadymamics ...), have been focused on the order parameter perturbation treatment. As being increasingly aware of, due to the existence of hidden free energy barriers along orthogonal degrees of freedom, slow configuration responses are very likely to be the major sampling bottleneck that has been challenging the effectiveness of molecular dynamics sampling methods. To tackle this issue, the orthogonal space sampling scheme, as exemplied by orthogonal space random walk (OSRW) and orthogonal space tempering (OST), has been sysmatically developed and continuously enriched. With the maturing of this scheme, it starts to show an attractive promise as a potentially widely employed tool by the biomolecular simulation community.

Orthogonal sampling of slow responses to enable efficient biomolecular simulations

251st National Meeting (2016)

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