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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 Res
(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
– Journal of Cheminformatics
(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
– J Chem Inf Model
(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
– J Chem Inf Model
(2013)
53,
354
Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules
J Kirchmair, A Howlett, J Peironcely, DS Murrell, M Williamson, SE Adams, T Hankemeier, L van Buren, G Duchateau, W Klaffke, RC Glen
– Journal of Cheminformatics
(2013)
5,
o12
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
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Research Group

Telephone number

01223 763844 (shared)
31782

Email address

mw529@cam.ac.uk