Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations
Fahad A. Alharthi, Nabil Al‐Zaqri, Ali Alsalme, Afnan Al-Taleb, T. Pooventhiran, Renjith Thomas, D. Jagadeeswara Rao
Topics & Concepts
Density functional theoryNatural bond orbitalDocking (animal)Computational chemistryMoleculeChemistryExcited stateElectronic structureMedicinePhysicsAtomic physicsOrganic chemistryNursingCancer therapeutics and mechanismsNonlinear Optical Materials ResearchBioactive Compounds and Antitumor Agents