A boosted unbiased molecular dynamics method for predicting ligands binding mechanisms: Probing the binding pathway of dasatinib to Src-kinase
Farzin Sohraby, Mostafa Javaheri Moghadam, Masoud Aliyar, Hassan Aryapour
This paper presents a method to perform unbiased molecular dynamics simulations on desktop computers to study ligand binding pathways, demonstrating dasatinib's binding to Src-kinase without biasing forces.
Bioinformatics · Jun 5, 2020Peer-reviewedBioinformatics