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Biochemical simulations

Deciphering the structural consequences of R83 and R152 methylation on DNA polymerase β using molecular modeling

Amit Srivastava, Haitham Idriss, [ ... ], Dirar Homouz

In Vitro and In Silico Antidiabetic Efficacy of Solanum lasiocarpum Dunal Fruit Extract

Jing Zhao, Ahmed Abdulkareem Najm, [ ... ], Shazrul Fazry

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

Combined immunoinformatic approaches with computational biochemistry for development of subunit-based vaccine against Lawsonia intracellularis

Zahed Khatooni, Gordon Broderick, Sanjeev K. Anand, Heather L. Wilson

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

Targeting beta-lactamase activity with Oxacyclohexadecan-2-one in carbapenem-resistant uropathogenic E. coli: A molecular simulation approach

Priyanka Balaji, Madhana Priya N, [ ... ], Magesh R.

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

Probing the role of Coniferin and Tetrahydrocurcumin from Traditional Chinese medicine against PSAT1 in early-stage ovarian cancer: An in silico study

Jia Zhang, Shalesh Gangwar, [ ... ], Khalid Raza

Computational and In silico study of novel fungicides against combating root rot, gray mold, fusarium wilt, and cereal rust

Mollah Naimuzzaman, Md Mahabub Hasan, [ ... ], Jamal Uddin

Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer’s disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors

Fatima Zahra Guerguer, Bouchra Rossafi, [ ... ], Samir Chtita

Computational analysis of the effect of a binding protein (RbpA) on the dynamics of Mycobacterium tuberculosis RNA polymerase assembly

Sneha Bheemireddy, Ramanathan Sowdhamini, Narayanaswamy Srinivasan

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