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Biochemical simulations

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

In silico approaches to study the human asparagine synthetase: An insight of the interaction between the enzyme active sites and its substrates

Anam Riaz, Afshan Kaleem, [ ... ], Mahwish Aftab

Structural modelling and preventive strategy targeting of WSSV hub proteins to combat viral infection in shrimp Penaeus monodon

Tanate Panrat, Amornrat Phongdara, [ ... ], Pakkakul Sangsuriya

In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40

Abdullah R. Alanzi, Mohammed F. Alajmi, [ ... ], Moneerah J. Alqahtani

Exploring the most promising anti ‐ Depressant drug targeting Microtubule Affinity Receptor Kinase 4 involved in Alzheimer’s Disease through molecular docking and molecular dynamics simulation

S. Rehan Ahmad, Md. Zeyaullah, [ ... ], Abdelrhman A. G. Altijani

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