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Harder, Edward
One or more keywords matched the following items that are connected to
Harder, Edward
Item Type
Name
Concept
Ligands
Academic Article
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
Academic Article
How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.
Academic Article
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.
Academic Article
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.
Academic Article
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
Academic Article
Docking covalent inhibitors: a parameter free approach to pose prediction and scoring.
Academic Article
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials.
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Ligands