Focus on: Computational Drug Design

Chemistry in Focus (Sofia Bariami, Iain Prentice, Kyle Acheson, Angie Mat’usová, and Dr. Antonia Mey) are excited to share their second video showcasing more of the exciting work being done by PhD students in the School of Chemistry. The video features Sofia Bariami’s work on developing force-fields for use in computational drug design in collaboration with the Cole Group at Newcastle, which was recently published in the Journal of Chemical Information and Modeling. The paper presents the quantum mechanical bespoke (QuBe) force-field approach, which facilitates the automated derivation of force-field parameters for modelling protein-ligand binding