Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations. - Yushu Ge; Marc van der Kamp; Maturos Malaisree; Dan Liu; Yi Liu; Adrian J. Mulholland (J. Comput. Aided Mol. Des., 2017)

Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site. - Saad Raza; Kara E. Ranaghan; Marc van der Kamp; Christopher J. Woods; Adrian J. Mulholland; Syed Sikander Azam (J. Comput. Aided Mol. Des., 2019)

An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases. - Viivi H. A. Hirvonen; Katharine Hammond; Ewa I. Chudyk; Michael A. L. Limb; James Spencer; Adrian J. Mulholland; Marc van der Kamp (J. Chem. Inf. Model., 2019)

Enlighten2: molecular dynamics simulations of protein-ligand systems made accessible. - Kirill Zinovjev; Marc van der Kamp (Bioinform., 2020)

Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins. - Erix Wiliam Hernández-Rodríguez; Andrés M. Escorcia; Marc van der Kamp; Ana Lilian Montero-Alejo; Julio Caballero (J. Comput. Chem., 2020)

Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA. - Rory M. Crean; Christopher R. Pudney; David K. Cole; Marc van der Kamp (J. Chem. Inf. Model., 2022)

Influence of Wobbling Tryptophan and Mutations on PET Degradation Explored by QM/MM Free Energy Calculations. - Anna Jäckering; Marc van der Kamp; Birgit Strodel; Kirill Zinovjev (J. Chem. Inf. Model., 2024)