Targeting the SARS-CoV-2 spike glycoprotein prefusion conformation: virtual screening and molecular dynamics simulations applied to the identification of potential fusion inhibitors
Alice Romeo, Federico Iacovelli, Mattia Falconi
Topics & Concepts
Virtual screeningGlycoproteinBiologyTrimerMolecular dynamicsComputational biologyCoronavirusSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Spike (software development)Lipid bilayer fusionFusionProtein structureBiophysicsDrug discoveryVirologyCoronavirus disease 2019 (COVID-19)BioinformaticsVirusBiochemistryChemistryComputer scienceComputational chemistryMedicineDiseasePhilosophyPathologyLinguisticsInfectious disease (medical specialty)DimerOrganic chemistrySoftware engineeringSARS-CoV-2 and COVID-19 ResearchProtein Structure and DynamicsBacteriophages and microbial interactions