Adaptive Multi-Resolution Massively-Multicore Hybrid Dynamics

Mulholland, Adrian J (Principal Investigator)

Status	Finished
Effective start/end date	5/09/11 → 5/09/13

5 Article (Academic Journal)

Combined quantum mechanics/molecular mechanics (QM/MM) simulations for protein-ligand complexes: Free energies of binding of water molecules in influenza neuraminidase
Woods, C. J., Shaw, K. E. & Mulholland, A. J., 22 Jan 2015, In: Journal of Physical Chemistry B. 119, 3, p. 997-1001 5 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review
22 Citations (Scopus)
Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water
Woods, C. J., Malaisree, M., Michel, J., Long, B., McIntosh-Smith, S. & Mulholland, A. J., 1 Jan 2014, In: Faraday Discussions. 169, p. 477-499 23 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review
61 Citations (Scopus)
Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation
Woods, C. J., Malaisree, M., Long, B. J. O., McIntosh-Smith, S. N. & Mulholland, A. J., 2013, In: Biochemistry. 52, 45, p. 8150–8164
Research output: Contribution to journal › Article (Academic Journal) › peer-review
20 Citations (Scopus)