Evaluating the Transferability and Distinguishability of Atomic Moments Across Atom in Molecule (AIM) Partitioning Schemes
By identifying AIM methods that result in conformationally stable and transferable atomic properties, this study aims to improve IDP modelling and guide the development of more accurate force fields for biologically relevant systems.
Emily Machel, Farnaz Heidar-Zadeh, Negar Molavi et al.
· Inquiry@Queen's Undergraduat... · 0 citations