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SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations

Zhaoxi Sun, Qiaole He, Xiao Li, Zhengdan Zhu

2020Journal of Computer-Aided Molecular Design26 citationsDOI

Topics & Concepts

MetadynamicsBinding affinitiesAffinitiesHost (biology)Position (finance)Binding siteChemistryComputer scienceMolecular dynamicsComputational chemistryBiologyStereochemistryGeneticsFinanceBiochemistryEconomicsReceptorProtein Structure and DynamicsEnzyme Structure and FunctionAdvanced Chemical Physics Studies
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