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Journal of Biomolecular Structure & Dynamics|September 29, 2023
A Bayesian walker coupled with a computational workflow that generates the micro-evolution of SARS-CoV-2 and makes predictions of new mutations that can emergeA S Ben Geoffrey, Judith GraciaJournal of Biomolecular Structure & Dynamics|September 30, 2023
Isolation of phenolic compound from Lawsonia inermis and its prediction as anti-diabetic agent using molecular docking and molecular dynamic simulationIda Musfiroh, Mus Ifaya, I Sahidin, et al.Journal of Biomolecular Structure & Dynamics|September 27, 2023
Therapeutic potential of dietary phytochemicals from Drynaria quercifolia to modulate gut microbiome: an in silico approachMangala Lakshmi Ragavan, Hemalatha SrinivasanJournal of Biomolecular Structure & Dynamics|September 28, 2023
RAGE acted as a new anti-inflammatory target for Icariin's treatment against vascular dementia based on network pharmacology-directed verificationXiaohu Wang, Wei Chen, Ping Yuan, et al.Journal of Biomolecular Structure & Dynamics|September 28, 2023
Permeability of antioxidants through a lipid bilayer model with coarse-grained simulationsHugo Aceves-Luna, Daniel Glossman-Mitnik, Norma Flores-HolguínJournal of Biomolecular Structure & Dynamics|September 20, 2023
Decoding the mechanism of andrographolide to combat hepatocellular carcinoma: a network pharmacology integrated molecular docking and dynamics approachNandan Dixit, Harsha Motwani, Saumya K Patel, et al.Journal of Biomolecular Structure & Dynamics|September 19, 2023
A comprehensive immunoinformatic analysis of chitin deacetylase's and MP88 for designing multi-epitope vaccines against Cryptococcus neoformansMd Abu Sayem Khan, Md Ibrahim Miah, Sabita Rezwana RahmanJournal of Biomolecular Structure & Dynamics|September 20, 2023
Design of prodrug for stereoisomers of omapatrilat to cross the blood-brain barrier using docking, homology modeling, MD, and QM/MM methodsMohsen Sargolzaei, Hossein NikoofardJournal of Biomolecular Structure & Dynamics|September 20, 2023
In silico structural and mechanical insights into bedaquiline resistance associated with high-grade non-synonymous mutations in atpE, mmpR5, and pepQGourav Chakraborty, Ambily Nath I V, Mukta Sharma, et al.Journal of Biomolecular Structure & Dynamics|September 19, 2023
Investigating the role of Sterol C24-Methyl transferase mutation on drug resistance in leishmaniasis and identifying potential inhibitorsHuma Khan, Muhammad Waqas, Beenish Khurshid, et al.Pageof 931