Key Interacting Residues between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation
Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, W. Y. Ching
Abstract
in ACE2.
Topics & Concepts
Molecular dynamicsMolecular mechanicsDensity functional theoryChemistryBinding energyMutationSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ReceptorFragment molecular orbitalBiophysicsComputational chemistryCoronavirus disease 2019 (COVID-19)BiologyPhysicsBiochemistryMoleculeGeneMolecular orbitalMedicineOrganic chemistryNuclear physicsInfectious disease (medical specialty)DiseasePathologySARS-CoV-2 and COVID-19 ResearchComputational Drug Discovery MethodsInfluenza Virus Research Studies