AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge
Yuanjun Shi, Marie L. Laury, Zhi Wang, Jay W. Ponder
Topics & Concepts
ChemistryForce field (fiction)Binding energyTriptyceneConformational isomerismUmbrella samplingMolecular dynamicsCrystallographyPolarizabilityComputational chemistryMoleculePhysicsAtomic physicsQuantum mechanicsOrganic chemistryPolymer chemistrySupramolecular Chemistry and ComplexesCrystallography and molecular interactionsAdvanced NMR Techniques and Applications