| The development of replica-exchange-based free-energy methods CJ Woods, JW Essex, MA King The Journal of Physical Chemistry B 107 (49), 13703-13710, 2003 | 220 | 2003 |
| Fluoride-selective binding in a new deep cavity calix [4] pyrrole: Experiment and theory CJ Woods, S Camiolo, ME Light, SJ Coles, MB Hursthouse, MA King, ... Journal of the American Chemical Society 124 (29), 8644-8652, 2002 | 143 | 2002 |
| Biomolecular simulation and modelling: status, progress and prospects MW van der Kamp, KE Shaw, CJ Woods, AJ Mulholland Journal of the Royal Society interface 5 (suppl_3), 173-190, 2008 | 125 | 2008 |
| An efficient method for the calculation of quantum mechanics/molecular mechanics free energies CJ Woods, FR Manby, AJ Mulholland The Journal of chemical physics 128 (1), 2008 | 113 | 2008 |
| FESetup: automating setup for alchemical free energy simulations HH Loeffler, J Michel, C Woods Journal of Chemical Information and Modeling 55 (12), 2485-2490, 2015 | 109 | 2015 |
| A water-swap reaction coordinate for the calculation of absolute protein–ligand binding free energies CJ Woods, M Malaisree, S Hannongbua, AJ Mulholland The Journal of Chemical Physics 134 (5), 2011 | 94 | 2011 |
| Enhanced configurational sampling in binding free-energy calculations CJ Woods, JW Essex, MA King The Journal of Physical Chemistry B 107 (49), 13711-13718, 2003 | 94 | 2003 |
| Rapid decomposition and visualisation of protein–ligand binding free energies by residue and by water CJ Woods, M Malaisree, J Michel, B Long, S McIntosh-Smith, ... Faraday Discussions 169, 477-499, 2014 | 84 | 2014 |
| L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib D Callegari, KE Ranaghan, CJ Woods, R Minari, M Tiseo, M Mor, ... Chemical Science 9 (10), 2740-2749, 2018 | 74 | 2018 |
| # COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... The international journal of high performance computing applications 37 (1 …, 2023 | 57 | 2023 |
| Compatibility of quantum chemical methods and empirical (MM) water models in quantum mechanics/molecular mechanics liquid water simulations KE Shaw, CJ Woods, AJ Mulholland The Journal of Physical Chemistry Letters 1 (1), 219-223, 2010 | 55 | 2010 |
| Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinity CJ Woods, M Malaisree, B Long, S McIntosh-Smith, AJ Mulholland Scientific reports 3 (1), 3561, 2013 | 47 | 2013 |
| Grid computing and biomolecular simulation CJ Woods, MH Ng, S Johnston, SE Murdock, B Wu, K Tai, H Fangohr, ... Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2005 | 44 | 2005 |
| Long time scale GPU dynamics reveal the mechanism of drug resistance of the dual mutant I223R/H275Y neuraminidase from H1N1-2009 influenza virus CJ Woods, M Malaisree, N Pattarapongdilok, P Sompornpisut, ... Biochemistry 51 (21), 4364-4375, 2012 | 40 | 2012 |
| A “stepping stone” approach for obtaining quantum free energies of hydration C Sampson, T Fox, CS Tautermann, C Woods, CK Skylaris The Journal of Physical Chemistry B 119 (23), 7030-7040, 2015 | 39 | 2015 |
| Elucidation of nonadditive effects in protein–ligand binding energies: Thrombin as a case study G Calabrò, CJ Woods, F Powlesland, ASJS Mey, AJ Mulholland, J Michel The Journal of Physical Chemistry B 120 (24), 5340-5350, 2016 | 34 | 2016 |
| A multiscale simulation approach to modeling drug–protein binding kinetics S Haldar, F Comitani, G Saladino, C Woods, MW van der Kamp, ... Journal of chemical theory and computation 14 (11), 6093-6101, 2018 | 33 | 2018 |
| Computer-aided whole-cell design: taking a holistic approach by integrating synthetic with systems biology L Marucci, M Barberis, J Karr, O Ray, PR Race, M de Souza Andrade, ... Frontiers in Bioengineering and Biotechnology 8, 942, 2020 | 32 | 2020 |
| BioSimSpace: An interoperable Python framework for biomolecular simulation LO Hedges, ASJS Mey, C Laughton, FL Gervasio, AJ Mulholland, ... Journal of Open Source Software 4, 1831, 2019 | 32 | 2019 |
| Sharing data from molecular simulations M Abraham, R Apostolov, J Barnoud, P Bauer, C Blau, AMJJ Bonvin, ... Journal of chemical information and modeling 59 (10), 4093-4099, 2019 | 32 | 2019 |
