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Biochemical simulations

A percolation theory analysis of continuous functional paths in protein sequence space affirms previous insights on the optimization of proteins for adaptability

Brian J. Miller

Deep learning based predictive modeling to screen natural compounds against TNF-alpha for the potential management of rheumatoid arthritis: Virtual screening to comprehensive in silico investigation

Tasnia Nabi, Tanver Hasan Riyed, Akid Ornob

Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays

Ahmed M. Metwaly, Esmail M. El-Fakharany, [ ... ], Ibrahim. H. Eissa

Computational investigation of naturally occurring anticancer agents in regulating Hedgehog pathway proteins

Renu Pai, Divijendranatha Reddy Sirigiri, Rajyalakshmi Malempati, Saisha Vinjamuri

Riddelline from Tamarix articulate as a potential anti-bacterial lead compound for novel antibiotics discovery: A comprehensive computational and toxicological studies

Abdullah M. Alnuqaydan

Insilico discovery of novel Phosphodiesterase 4 (PDE4) inhibitors for the treatment of psoriasis: Insights from computer aided drug design approaches

Abdullah R. Alanzi, Mohammed S. Alsalhi, [ ... ], Moneerah J. Alqahtani

Paraherquamides – A new hope and great expectations of anthelmintic agents: Computational studies

Anfal S. Aljahdali, Abdelsattar M. Omar, [ ... ], Sabrin R. M. Ibrahim

Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies

Muhammad Atif, Humaira Zafar, Atia-tul- Wahab, M. Iqbal Choudhary

A computational model for bacteriophage ϕX174 gene expression

Alexis M. Hill, Tanvi A. Ingle, Claus O. Wilke

Expressive rule-based modeling and fast simulation for dynamic compartments

Till Köster, Philipp Henning, Tom Warnke, Adelinde Uhrmacher

Exploring the interplay between Porphyromonas gingivalis KGP gingipain, herpes virus MicroRNA-6, and Icp4 transcript in periodontitis: Computational and clinical insights

Pradeep Kumar Yadalam, Anila Neelakandan, [ ... ], Carlos M. Ardila

Screening of phytoconstituents from Bacopa monnieri (L.) Pennell and Mucuna pruriens (L.) DC. to identify potential inhibitors against Cerebroside sulfotransferase

Nivedita Singh, Anil Kumar Singh

Benchmarking methods for computing local sensitivities in ordinary differential equation models at dynamic and steady states

Polina Lakrisenko, Dilan Pathirana, Daniel Weindl, Jan Hasenauer

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