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Department of Chemistry

 

Publications

Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, GH Booth, J Chen, Z-H Cui, JJ Eriksen, Y Gao, S Guo, J Hermann, MR Hermes, K Koh, P Koval, S Lehtola, Z Li, J Liu, N Mardirossian, JD McClain, M Motta, B Mussard, HQ Pham, A Pulkin, W Purwanto, PJ Robinson, E Ronca, ER Sayfutyarova, M Scheurer, HF Schurkus, JET Smith, C Sun, S-N Sun, S Upadhyay, LK Wagner, X Wang, A White, JD Whitfield, MJ Williamson, S Wouters, J Yang, JM Yu, T Zhu, TC Berkelbach, S Sharma, AY Sokolov, GK-L Chan
– The Journal of chemical physics
(2020)
153,
024109
Modes of action of the archaeal Mre11/ Rad50 DNA-repair complex revealed by fast-scan atomic force microscopy
E Zabolotnaya, I Mela, MJ Williamson, SM Bray, SK Yau, D Papatziamou, JM Edwardson, NP Robinson, RM Henderson
– Proceedings of the National Academy of Sciences of the United States of America
(2020)
117,
14936
A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly
E Lavagnini, JL Cook, PB Warren, MJ Williamson, CA Hunter
– The journal of physical chemistry. B
(2020)
124,
5047
NWChem: Past, present, and future.
E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, HJJ van Dam, Y Alexeev, J Anchell, V Anisimov, FW Aquino, R Atta-Fynn, J Autschbach, NP Bauman, JC Becca, DE Bernholdt, K Bhaskaran-Nair, S Bogatko, P Borowski, J Boschen, J Brabec, A Bruner, E Cauët, Y Chen, GN Chuev, CJ Cramer, J Daily, MJO Deegan, TH Dunning, M Dupuis, KG Dyall, GI Fann, SA Fischer, A Fonari, H Früchtl, L Gagliardi, J Garza, N Gawande, S Ghosh, K Glaesemann, AW Götz, J Hammond, V Helms, ED Hermes, K Hirao, S Hirata, M Jacquelin, L Jensen, BG Johnson, H Jónsson, RA Kendall, M Klemm, R Kobayashi, V Konkov, S Krishnamoorthy, M Krishnan, Z Lin, RD Lins, RJ Littlefield, AJ Logsdail, K Lopata, W Ma, AV Marenich, J Martin Del Campo, D Mejia-Rodriguez, JE Moore, JM Mullin, T Nakajima, DR Nascimento, JA Nichols, PJ Nichols, J Nieplocha, A Otero-de-la-Roza, B Palmer, A Panyala, T Pirojsirikul, B Peng, R Peverati, J Pittner, L Pollack, RM Richard, P Sadayappan, GC Schatz, WA Shelton, DW Silverstein, DMA Smith, TA Soares, D Song, M Swart, HL Taylor, GS Thomas, V Tipparaju, DG Truhlar, K Tsemekhman, T Van Voorhis, Á Vázquez-Mayagoitia, P Verma, O Villa, A Vishnu, KD Vogiatzis, D Wang, JH Weare, MJ Williamson, TL Windus, K Woliński, AT Wong, Q Wu, C Yang, Q Yu, M Zacharias, Z Zhang, Y Zhao, RJ Harrison
– J Chem Phys
(2020)
152,
184102
Functional Group Interaction Profiles: A General Treatment of Sol- vent Effects on Non-Covalent Interactions
MD Driver, MJ Williamson, J Cook, CA Hunter
– Chemical Science
(2020)
11,
4456
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
– 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
– 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
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Research Group

Telephone number

01223 763844 (shared)
31782

Email address

mw529@cam.ac.uk