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Biochemical simulations

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

Investigating Pb2 CAP-binding domain inhibitors from marine bacteria for targeting the influenza A H5N1

Taha A. Kumosani, Aymn T. Abbas, [ ... ], Esam I. Azhar

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

Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics

Md Nayab Sulaimani, Shazia Ahmed, [ ... ], Md. Imtaiyaz Hassan

Investigation of biometabolites and novel antimicrobial peptides derived from promising source Cordyceps militaris and effect of non-small cell lung cancer genes computationally

Muhammad Afzal, Mai Abdel Haleem A. Abusalah, [ ... ], Kirnpal Kaur Banga Singh

Creatine kinase and neuromuscular fatigue responses following differing spells of simulated cricket fast bowling

James W. Bray, Chris Towlson, Stephen C. Hayes, Mark Fogarty

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