A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site.

Abstract

In multi-resolution simulations, different system components are simultaneously modeled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is needed in the active site to capture the chemistry of ligand binding. Global properties of the rest of the protein also… (More)
DOI: 10.1002/prot.25173

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