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Protein structure

Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections

Saadia Jabeen, Muhammad Umer Khan, [ ... ], Qurban Ali

Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy

Md. Moin Uddin, Md. Shydhur Rahman Chowdhury, [ ... ], M. Nazmul Hoque

Immunoinformatic evaluation for the development of a potent multi-epitope vaccine against bacterial vaginosis caused by Gardnerella vaginalis

Hamid Motamedi, Saeed Shoja, Maryam Abbasi

Drug target affinity prediction based on multi-scale gated power graph and multi-head linear attention mechanism

Shuo Hu, Jing Hu, [ ... ], Xin Xu

Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants

Noha Galal, Botros Y. Beshay, [ ... ], Tamer M. Ibrahim

Cloning and bioinformatics analysis of key gene ShOMT3 of podophyllotoxin biosynthesis pathway in Sinopodophyllum hexandrum

Wei Liu, Haona Gao, [ ... ], Dongxue Yin

Immunoinformatic strategy for developing multi-epitope subunit vaccine against Helicobacter pylori

Md. Nahian, Md. Rasel Khan, [ ... ], Mrityunjoy Acharjee

Identification and prioritization of novel therapeutic candidates against glutamate racemase from Klebsiella pneumoniae

Ankit Kumar, Farah Anjum, [ ... ], Rashmi Prabha Singh

Utilizing the subtractive proteomics approach to design ensemble vaccine against Candida lusitaniae for immune response stimulation; a bioinformatics study

Habiba Naz, Rimsha Timotheous, [ ... ], Irfan Ahmed

Arsenic efflux and bioremediation potential of Klebsiella oxytoca via the arsB gene

Sana Waqar, Aamira Tariq, [ ... ], Nazish Bostan

Cross-species comparison of AlphaFold-derived G protein-coupled receptor structures reveals novel melatonin-related receptor in Neurospora crassa

Cathryn S. D. Maienza, Guillaume Lamoureux, Kwangwon Lee

Computational design of multi-epitope vaccine against Hepatitis C Virus infection using immunoinformatics techniques

Sara Zubair, Fahed Parvaiz, [ ... ], Shahid Bashir

Investigating the functional and structural effect of non-synonymous single nucleotide polymorphisms in the cytotoxic T-lymphocyte antigen-4 gene: An in-silico study

Md. Mostafa Kamal, Kazi Fahmida Haque Shantanu, [ ... ], Md. Munnaf Hossen

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