Critical assessment of popular biomolecular force fields for molecular dynamics simulations of folding and enzymatic activity of main protease of coronavirus SARS-CoV-2
Kateryna Lohachova, Alexander Kyrychenko, Oleg N. Kalugin
Topics & Concepts
ChemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)Protease2019-20 coronavirus outbreakCoronavirusMolecular dynamicsProtein foldingFolding (DSP implementation)Dynamics (music)EnzymeSevere acute respiratory syndrome coronavirusComputational biologyBiophysicsVirologyNanotechnologyBiochemistryComputational chemistryPhysicsInfectious disease (medical specialty)MedicinePathologyElectrical engineeringOutbreakAcousticsBiologyEngineeringMaterials scienceDiseaseProtein Structure and DynamicsComputational Drug Discovery Methodsthermodynamics and calorimetric analyses