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Biochemical simulations

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

Identification of echinoderm metabolites as potential inhibitors targeting wild-type and mutant forms of Escherichia coli RNA polymerase (RpoB) for tuberculosis treatment

Fatimah M. Alsulais, Bayan A. Alhaidhal, Ramzi A. Mothana, Abdullah R. Alanzi

AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics

Shray Vats, Raitis Bobrovs, Pär Söderhjelm, Soumendranath Bhakat

Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation

Abdullah R. Alanzi, Alanazi A. Z., Khalid Alhazzani

Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations

Gamal A. Mohamed, Hossam M. Abdallah, [ ... ], Abdulrahim A. Alzain

A statistical simulation model to guide the choices of analytical methods in arrayed CRISPR screen experiments

Chang Sik Kim, Jonathan Cairns, [ ... ], Xiang Zhang

Engineering receptor-binding domain and heptad repeat domains towards the development of multi-epitopes oral vaccines against SARS-CoV-2 variants

Nur Farhanah Arshad, Fariza Juliana Nordin, [ ... ], Michelle Yee Mun Teo

In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation

Abdullah Alanzi, Ashaimaa Y. Moussa, [ ... ], Ijaz Ali

Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations

Shahid Ullah, Farhan Ullah, [ ... ], Cao Yueguang

Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses

Muhammad Azeem, Ghulam Mustafa, [ ... ], Muhammad Farooq

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