Marc W van der Kamp

Biomolecular simulation and modelling: status, progress and prospects

Christopher J. Woods, Adrian J Mulholland, Marc W van der Kamp, 2008, Journal of The Royal Society Interface.

"Lethal synthesis" of fluorocitrate by citrate synthase explained through QM/MM modeling.

Adrian J Mulholland, Marc W van der Kamp, M. W. van der Kamp, 2011, Angewandte Chemie.

Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase.

Adrian J Mulholland, Frederick R Manby, Marc W van der Kamp, 2010, The journal of physical chemistry. B.

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model.

Aaron Sisto, Edward G Hohenstein, Simon McIntosh-Smith, 2017, Physical chemistry chemical physics : PCCP.

High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase.

Adrian J Mulholland, Francesca Perruccio, Marc W van der Kamp, 2008, Chemical communications.

Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding

Adrian J Mulholland, Xinglong Zhang, Frederick R Manby, 2018, Royal Society Open Science.

Dynameomics: a comprehensive database of protein dynamics.

R Dustin Schaeffer, David A C Beck, Valerie Daggett, 2010, Structure.

Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme.

Adrian J Mulholland, Michal Otyepka, Pavel Banáš, 2014, Journal of chemical theory and computation.

Conformational change and ligand binding in the aristolochene synthase catalytic cycle.

Adrian J Mulholland, Marc W van der Kamp, M. W. van der Kamp, 2013, Biochemistry.