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Biochemical simulations

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

A computational and machine learning approach to identify GPR40-targeting agonists for neurodegenerative disease treatment

Arif Jamal Siddiqui, Riadh Badraoui, [ ... ], Mohd Adnan

Platelet activation near point-like source of agonist: Experimental insights and computational model

Ezhena S. Starodubtseva, Tatyana Yu. Karogodina, Alexander E. Moskalensky

An in silico molecular docking and simulation study to identify potential anticancer phytochemicals targeting the RAS signaling pathway

Mahir Azmal, Jibon Kumar Paul, [ ... ], Ajit Ghosh

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents

Fatemeh Aghahosseini, Mohammad Bayat, [ ... ], Fatemeh Safari

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