Quantum simulations of SARS-CoV-2 main protease Mpro enable high-quality scoring of diverse ligands
Yuhang Wang, Sruthi Murlidaran, David A. Pearlman
Topics & Concepts
PolyproteinsComputer scienceDrug discoveryComputational biologySet (abstract data type)Binding affinitiesReplication (statistics)ChemistryLigand (biochemistry)Ranking (information retrieval)Small moleculeQuantumComputational chemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ProteaseVirtual screeningPharmacophoreHuman immunodeficiency virus (HIV)AffinitiesCombinatorial chemistryMolecular dynamicsPipeline (software)Density functional theoryDNA replicationBioinformaticsWeb serverTheoretical computer scienceViral replicationReduction (mathematics)NanotechnologyStability (learning theory)Computational modelBiological systemDrug designDrug repositioningComputational Drug Discovery MethodsPharmacological Receptor Mechanisms and EffectsProtein Structure and Dynamics