Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins. - Zongfan Yang; Rebecca M. Twidale; Silvia Gervasoni; Reynier Suardíaz; Charlotte K. Colenso; Eric J. M. Lang; James Spencer; Adrian J. Mulholland (J. Chem. Inf. Model., 2021)

Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition. - Marko Hanzevacki; Rebecca M. Twidale; Eric J. M. Lang; Will Gerrard; David W. Wright 001; Vid Stojevic; Adrian J. Mulholland (J. Chem. Inf. Model., 2025)