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Department of Chemistry

 

Publications

Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket
H Braun, J Kirchmair, MJ Williamson, VA Makarov, OB Riabova, RC Glen, A Sauerbrei, M Schmidtke
– Antiviral research
(2015)
123,
138
Computational Free Energy Methods for Ascertaining Ligand Interaction with Metabolizing Enzymes
MJ Williamson
(2014)
9783527335664,
179
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers.
JD Tyzack, HY Mussa, MJ Williamson, J Kirchmair, RC Glen
– J Cheminform
(2014)
6,
29
FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes
J Kirchmair, MJ Williamson, AM Afzal, JD Tyzack, APK Choy, A Howlett, P Rydberg, RC Glen
– Journal of Chemical Information and Modeling
(2013)
53,
2896
Prediction of cytochrome P450 xenobiotic metabolism: Tethered docking and reactivity derived from ligand molecular orbital analysis
JD Tyzack, MJ Williamson, R Torella, RC Glen
– Journal of chemical information and modeling
(2013)
53,
1294
How do metabolites differ from their parent molecules and how are they excreted?
J Kirchmair, A Howlett, JE Peironcely, DS Murrell, MJ Williamson, SE Adams, T Hankemeier, L van Buren, G Duchateau, W Klaffke, RC Glen
– Journal of chemical information and modeling
(2013)
53,
354
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, RC Glen
– Journal of Chemical Information and Modeling
(2012)
52,
617
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. generalized born
AW Götz, MJ Williamson, D Xu, D Poole, S Le Grand, RC Walker
– Journal of Chemical Theory and Computation
(2012)
8,
1542
Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms
J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, RC Glen
– Journal of Chemical Information and Modeling
(2012)
52,
617
Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units
D Xu, MJ Williamson, RC Walker
(2010)
2
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Research Group

Telephone number

01223 331782
01223 763844 (shared)

Email address

mw529@cam.ac.uk