Accelerating Protein Conformational Sampling Using Multiscale Approach


Searching conformational ensembles of proteins remains a challenge in atomistic simulation of biomolecules. One approach to accelerate the protein sampling is to take advantage of rough energy surface from the coarse-grained model and, at the same time, to persist atomistic details from the all-atom model. Multiscale enhanced sampling (MSES) of all atoms… (More)


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