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Computational molecular interaction between SARS-CoV-2 main protease and theaflavin digallate using free energy perturbation and molecular dynamics

Manish Manish, Smriti Mishra, Ayush Anand, Naidu Subbarao

2022Computers in Biology and Medicine33 citationsDOIOpen Access PDF

Topics & Concepts

TheaflavinProteaseChemistryMetadynamicsMolecular dynamicsFree energy perturbationMolecular mechanicsDocking (animal)Computational chemistryEnzymeBiophysicsBiochemistryBiologyNursingAntioxidantPolyphenolMedicineComputational Drug Discovery MethodsProtein Structure and Dynamicsthermodynamics and calorimetric analyses
Computational molecular interaction between SARS-CoV-2 main protease and theaflavin digallate using free energy perturbation and molecular dynamics | Litcius