Hydrophobicity and water-mediated interactions modulate residue contributions to binding dynamics of viral protease-hyperin complexes
Pushyaraga P. Venugopal, Omkar Singh, Vinod
Topics & Concepts
ChemistryPharmacophoreProteasesMolecular dynamicsHydrophobic effectSolvationHydrogen bondBiophysicsMoleculeDrug discoveryResidue (chemistry)ProteaseLigand (biochemistry)Plasma protein bindingNon-covalent interactionsComputational chemistrySmall moleculeCombinatorial chemistryBinding siteInteraction energyMolecular recognitionEnergy landscapeDocking (animal)StereochemistryChemical physicsBinding pocketProtein structureBinding energyStatic electricityPotential of mean forceElectrostaticsDrugProtein–protein interactionLipid Membrane Structure and BehaviorInfluenza Virus Research StudiesProtein Structure and Dynamics