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SAMPL7 TrimerTrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations

Zhaoxi Sun

2020Journal of Computer-Aided Molecular Design21 citationsDOI

Topics & Concepts

MetadynamicsBinding affinitiesAffinitiesHost (biology)Binding energyBinding siteComputer scienceMolecular dynamicsComputational chemistryChemistryPhysicsBiologyStereochemistryGeneticsNuclear physicsReceptorBiochemistryProtein Structure and DynamicsEnzyme Structure and FunctionMachine Learning in Materials Science
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