Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease
Ernest Awoonor‐Williams, Abd Al‐Aziz A. Abu‐Saleh
Abstract
This work employs rigorous absolute binding free energy calculations and QM/MM methods to calculate the total binding energy of two recently crystallized peptidomimetic covalent inhibitors of the SARS-CoV-2 M <sup>pro</sup> target.
Topics & Concepts
PeptidomimeticCovalent bondChemistryCovalent bindingProteaseBinding energyTotal energyComputational chemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)StereochemistryCoronavirus disease 2019 (COVID-19)EnzymePhysicsBiochemistryOrganic chemistryAtomic physicsMedicineDisplacement (psychology)PeptidePathologyPsychotherapistDiseaseInfectious disease (medical specialty)PsychologyComputational Drug Discovery MethodsAntimicrobial Peptides and ActivitiesClick Chemistry and Applications