| A review of protein-small molecule docking methods RD Taylor, PJ Jewsbury, JW Essex Journal of computer-aided molecular design 16, 151-166, 2002 | 1050 | 2002 |
| Permeation of small molecules through a lipid bilayer: a computer simulation study D Bemporad, JW Essex, C Luttmann The Journal of Physical Chemistry B 108 (15), 4875-4884, 2004 | 348 | 2004 |
| Classification of water molecules in protein binding sites C Barillari, J Taylor, R Viner, JW Essex Journal of the American Chemical Society 129 (9), 2577-2587, 2007 | 333 | 2007 |
| Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations J Michel, JW Essex Journal of computer-aided molecular design 24, 639-658, 2010 | 296 | 2010 |
| 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 | 224 | 2003 |
| The ELBA force field for coarse-grain modeling of lipid membranes M Orsi, JW Essex PloS one 6 (12), e28637, 2011 | 210 | 2011 |
| Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area D Bemporad, C Luttmann, JW Essex Biophysical journal 87 (1), 1-13, 2004 | 210 | 2004 |
| Permeability of small molecules through a lipid bilayer: a multiscale simulation study M Orsi, WE Sanderson, JW Essex The Journal of Physical Chemistry B 113 (35), 12019-12029, 2009 | 202 | 2009 |
| Atomic charges for variable molecular conformations CA Reynolds, JW Essex, WG Richards Journal of the American Chemical Society 114 (23), 9075-9079, 1992 | 194 | 1992 |
| An analysis of the feasibility of short read sequencing N Whiteford, N Haslam, G Weber, A Prügel-Bennett, JW Essex, PL Roach, ... Nucleic acids research 33 (19), e171-e171, 2005 | 188 | 2005 |
| Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity DJ Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (3), e1393, 2019 | 177 | 2019 |
| Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics M Orsi, JW Essex Soft Matter 6 (16), 3797-3808, 2010 | 173 | 2010 |
| A quantitative coarse-grain model for lipid bilayers M Orsi, DY Haubertin, WE Sanderson, JW Essex The Journal of Physical Chemistry B 112 (3), 802-815, 2008 | 171 | 2008 |
| Ensemble docking into multiple crystallographically derived protein structures: an evaluation based on the statistical analysis of enrichments IR Craig, JW Essex, K Spiegel Journal of chemical information and modeling 50 (4), 511-524, 2010 | 167 | 2010 |
| Behaviour of small solutes and large drugs in a lipid bilayer from computer simulations D Bemporad, C Luttmann, JW Essex Biochimica et Biophysica Acta (BBA)-Biomembranes 1718 (1-2), 1-21, 2005 | 158 | 2005 |
| On the calculation of acyl chain order parameters from lipid simulations TJ Piggot, JR Allison, RB Sessions, JW Essex Journal of chemical theory and computation 13 (11), 5683-5696, 2017 | 150 | 2017 |
| 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 | 146 | 2002 |
| Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study A Bortolato, BG Tehan, MS Bodnarchuk, JW Essex, JS Mason Journal of chemical information and modeling 53 (7), 1700-1713, 2013 | 140 | 2013 |
| Monte Carlo simulations for proteins: Binding affinities for trypsin− benzamidine complexes via free-energy perturbations JW Essex, DL Severance, J Tirado-Rives, WL Jorgensen The Journal of Physical Chemistry B 101 (46), 9663-9669, 1997 | 140 | 1997 |
| Water sites, networks, and free energies with grand canonical Monte Carlo GA Ross, MS Bodnarchuk, JW Essex Journal of the American Chemical Society 137 (47), 14930-14943, 2015 | 131 | 2015 |
