Assessing the ligand-binding affinity of chitinase inhibitors using steered-molecular simulations

We are happy to announce that BSc. Thai Quynh Mai and colleagues recently published their work entitled "Assessing the ligand-binding affinity of chitinase inhibitors using steered-molecular simulations" in the Chemical Physics Letters Abstract:

The fast pulling of ligand (FPL) approach, a technique that rapidly and accurately estimate the ligand-binding free energy to a biomolecule target while minimizing computing consumption, was employed for the first time to evaluated the affinity of chitinase inhibitors. The obtained results indicate that the approach is highly proper to estate the ligand-binding affinity for the chitinase system while requiring low computing resource. Our work here could significantly concentrate to the growth of screening chitinase inhibitors with a high level of precision and strict adherence to established standards.