Quantum-based machine learning and AI models to generate force field parameters for drug-like small molecules

por Mudedla, Sathish Kumar, Braka, Abdennour, Wu, Sangwook
Publicado 2022

Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors

por Akhunzada, Muhammad Jan, Yoon, Hyun Jung, Deb, Indrajit, Braka, Abdennour, Wu, Sangwook
Publicado 2022