Hassan Aryapour

This study compares the unbinding pathways of two HTLV-1 protease inhibitors using molecular dynamics simulations to identify key residues affecting inhibitor binding.

This study uses UUMD simulations to reconstruct the binding pathway of Indinavir to HTLV-1 protease, identifying key residues and intermediate states involved in the interaction.

This study compares the unbinding pathways of Indinavir from HIV and HTLV-1 proteases using Supervised Molecular Dynamics to explain its weak inhibitory effect on HTLV-1.

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.

This study uses molecular dynamics simulations to reconstruct the unbinding pathway of dasatinib from c-Src kinase without applying biases, achieving complete unbinding in 392.6 ns.

The paper identifies potential K-RasG12V inhibitors from natural compounds using structure-based drug design and molecular dynamics simulations.