SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations

Zhe Huai, Huaiyu Yang, Xiao Li, Zhaoxi Sun

2020Journal of Computer-Aided Molecular Design29 citationsDOI

Topics & Concepts

AffinitiesBinding affinitiesBinding energySampling (signal processing)ChemistryComputational chemistryStatistical physicsComputer sciencePhysicsStereochemistryQuantum mechanicsReceptorBiochemistryFilter (signal processing)Computer visionProtein Structure and DynamicsComputational Drug Discovery MethodsEnzyme Structure and Function