Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization
Claudio N. Cavasotto
Topics & Concepts
Free energy perturbationQuantumTransferabilityContext (archaeology)Computer scienceBinding energyChemistryComputational chemistryStatistical physicsBiochemical engineeringPhysicsEngineeringQuantum mechanicsMolecular dynamicsBiologyLogitMachine learningPaleontologyComputational Drug Discovery MethodsDNA and Nucleic Acid ChemistryMetal complexes synthesis and properties