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Journal of Biomolecular Structure & Dynamics|November 30, 2021
A systematic drug repurposing approach to identify promising inhibitors from FDA-approved drugs against Nsp4 protein of SARS-CoV-2Joydeep Chakraborty, Atanu Maity, Hironmoy SarkarJournal of Biomolecular Structure & Dynamics|November 30, 2021
Elucidation of the interaction mechanism of olmutinib with human α-1 acid glycoprotein: insights from spectroscopic and molecular modeling studiesSong-Bo Kou, Li Li, Rong-Juan Zhang, et al.Journal of Biomolecular Structure & Dynamics|December 2, 2021
Cytotoxic, apoptotic activities and chemical profiling of dimorphic forms of Egyptian halophyte Cakile maritima scopMohamed M Tawfik, Bassant Galal, Mohamed S Nafie, et al.Journal of Biomolecular Structure & Dynamics|December 3, 2021
Destabilization of Aβ fibrils by omega-3 polyunsaturated fatty acids: a molecular dynamics studyShivani Gupta, Ashok Kumar DasmahapatraJournal of Biomolecular Structure & Dynamics|December 4, 2021
Modelling of Hepatitis E virus RNA-dependent RNA polymerase genotype 3 from a chronic patient and in silico interaction analysis by molecular docking with RibavirinFlorencia Cancela, Santiago Rendon-Marin, Carolina Quintero-Gil, et al.Journal of Biomolecular Structure & Dynamics|December 7, 2021
In silico modeling revealed new insights into the mechanism of action of enzyme 2'-5'-oligoadenylate synthetase in cattleVivek Junghare, Rani Alex, Apoorva Baidya, et al.Journal of Biomolecular Structure & Dynamics|December 9, 2021
Spectroscopic profiling, DFT computations, molecular docking and molecular dynamic simulation of biologically active 5-isoquinolinesulfonic acidA Saral, P Sudha, S Muthu, et al.Journal of Biomolecular Structure & Dynamics|December 21, 2021
Molecular docking and dynamic simulation analysis of Hepatitis E virus protease in complexing with the E64 inhibitorMeenakshi Chaudhary, Vikrant Nain, Deepak SehgalJournal of Biomolecular Structure & Dynamics|December 21, 2021
In silico study of potential immunonutrient-based sports supplements against COVID-19 via targeting ACE2 inhibition using molecular docking and molecular dynamics simulationsEbrahim Banitalebi, Tooba Abdizadeh, Maryam Khademi Dehkordi, et al.Journal of Biomolecular Structure & Dynamics|December 21, 2021
DFT analysis and in silico exploration of drug-likeness, toxicity prediction, bioactivity score, and chemical reactivity properties of the urolithinsYousif Taha Hussein, Yousif Hussein AzeezPageof 935