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Journal of Chemical Theory and Computation|February 15, 2020
Comparing Nonbonded Metal Ion Models in the Divalent Cation Binding Protein PsaAHugo MacDermott-Opeskin, Christopher A McDevitt, Megan L O'MaraBiorxiv : the Preprint Server for Biology|October 3, 2025
How many crystal structures do you need to trust your docking results?Alexander Matthew Payne, Benjamin Kaminow, Hugo MacDermott-Opeskin, et al.Organic & Biomolecular Chemistry|December 1, 2022
Protonophoric and mitochondrial uncoupling activity of aryl-carbamate substituted fatty acidsHugo MacDermott-Opeskin, Callum Clarke, Xin Wu, et al.Chemical Science|June 7, 2021
Aryl urea substituted fatty acids: a new class of protonophoric mitochondrial uncoupler that utilises a synthetic anion transporterTristan Rawling, Hugo MacDermott-Opeskin, Ariane Roseblade, et al.Biorxiv : the Preprint Server for Biology|August 6, 2025
A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral DiscoveryMaria A Castellanos, Alexander M Payne, Jenke Scheen, et al.Chemical Science|August 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical dataKenichiro Takaba, Anika J Friedman, Chapin E Cavender, et al.Science Advances|August 7, 2021
The structural basis of bacterial manganese importStephanie L Neville, Jennie Sjöhamn, Jacinta A Watts, et al.Mbio|June 17, 2021
The Membrane Composition Defines the Spatial Organization and Function of a Major Acinetobacter baumannii Drug Efflux SystemMaoge Zang, Hugo MacDermott-Opeskin, Felise G Adams, et al.Journal of Chemical Information and Modeling|February 26, 2026
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery DataHugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, et al.Pageof 1