| 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 8 (5), 1542-1555, 2012 | 825 | 2012 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 575 | 2020 |
| NWChem: Past, present, and future E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of Chemical Physics 152 (18), 184102, 2020 | 528 | 2020 |
| Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, ... Journal of chemical information and modeling 52 (3), 617-648, 2012 | 305 | 2012 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 187 | 2020 |
| CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software MF Crowley, MJ Williamson, RC Walker International Journal of Quantum Chemistry 109 (15), 3767-3772, 2009 | 104 | 2009 |
| Chemical markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators P Murray-Rust, HS Rzepa, MJ Williamson, EL Willighagen Journal of chemical information and computer sciences 44 (2), 462-469, 2004 | 70 | 2004 |
| 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, ... Journal of chemical information and modeling 53 (11), 2896-2907, 2013 | 62 | 2013 |
| 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 | 46 | 2013 |
| How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? J Kirchmair, A Howlett, JE Peironcely, DS Murrell, MJ Williamson, ... Journal of chemical information and modeling 53 (2), 354-367, 2013 | 43 | 2013 |
| Advancements in molecular dynamics simulations of biomolecules on graphical processing units D Xu, MJ Williamson, RC Walker Annual Reports in Computational Chemistry 6, 2-19, 2010 | 43 | 2010 |
| Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions MD Driver, MJ Williamson, JL Cook, CA Hunter Chemical Science 11 (17), 4456-4466, 2020 | 38 | 2020 |
| 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 6, 1-14, 2014 | 36 | 2014 |
| A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly. E Lavagnini, JL Cook, PB Warren, M Williamson, C Hunter J. Phys. Chem. B, 2020 | 32 | 2020 |
| 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, ... Proceedings of the National Academy of Sciences 117 (26), 14936-14947, 2020 | 21 | 2020 |
| Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket MS Heike Brauna, Johannes Kirchmairc, Mark J. Williamson, Vadim A. Makarov ... Antiviral Research 123, 138–145, 2015 | 18 | 2015 |
| SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications MD Driver, MJ Williamson, N De Mitri, T Nikolov, CA Hunter Journal of chemical information and modeling 61 (11), 5331-5335, 2021 | 8 | 2021 |
| ChemSem: An extensible and scalable RSS-based seminar alerting system for scientific collaboration HS Rzepa, A Wheat, MJ Williamson Journal of chemical information and modeling 46 (3), 985-990, 2006 | 8 | 2006 |
| Chemstock: A Web-based Chemical Inventory system built from OpenSource Software Components HS Rzepa, MJ Williamson Internet J. Chem 5, 2002 | 2 | 2002 |
| Computational free energy methods for ascertaining ligand interaction with metabolizing enzymes MJ Williamson Drug metabolism prediction 45, 179-198, 2014 | 1 | 2014 |
robert c. glenCambridge University and Imperial College LondonVerified email at cam.ac.uk
