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Molecular dynamics

Network analysis retrieving bioactive compounds from Spirulina (Arthrospira platensis) and their targets related to systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

Taenia solium TAF6 and TAF9 bind to a downstream promoter element present in the Tstbp1 gene core promoter

Oscar Rodríguez-Lima, Ponciano García-Gutiérrez, [ ... ], Abraham Landa

Unveiling the anti-obesity potential of Kemuning (Murraya paniculata): A network pharmacology approach

Rizka Fatriani, Firda Agustin Kartika Pratiwi, [ ... ], Wisnu Ananta Kusuma

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

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

Substitution of acidic residues near the catalytic Glu131 leads to human HYAL1 activity at neutral pH via charge-charge interactions

Tu Anh Nguyen, Trang Hoang, [ ... ], ChangWoo Lee

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

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

An in silico investigation on the binding site preference of PD-1 and PD-L1 for designing antibodies for targeted cancer therapy

Sarah Abdolmaleki, Mazdak Ganjalikhani hakemi, Mohamad Reza Ganjalikhany

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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