| Cooperative effects in the structuring of fluoride water clusters: ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge … RA Bryce, MA Vincent, NOJ Malcolm, IH Hillier, NA Burton Journal of Chemical Physics 109 (8), 3077-3085, 1998 | 108 | 1998 |
| Carbohydrate-protein recognition: molecular dynamics simulations and free energy analysis of oligosaccharide binding to concanavalin A RA Bryce, IH Hillier, JH Naismith Biophysical journal 81 (3), 1373-1388, 2001 | 105 | 2001 |
| Synthesis and biological evaluation of coumarin-based inhibitors of NAD (P) H: quinone oxidoreductase-1 (NQO1) KA Nolan, JR Doncaster, MS Dunstan, KA Scott, AD Frenkel, D Siegel, ... Journal of medicinal chemistry 52 (22), 7142-7156, 2009 | 98 | 2009 |
| Coumarin-based inhibitors of human NAD (P) H: quinone oxidoreductase-1. Identification, structure–activity, off-target effects and in vitro human pancreatic cancer toxicity KA Nolan, H Zhao, PF Faulder, AD Frenkel, DJ Timson, D Siegel, D Ross, ... Journal of medicinal chemistry 50 (25), 6316-6325, 2007 | 82 | 2007 |
| Boron-based inhibitors of the NLRP3 inflammasome AG Baldwin, J Rivers-Auty, MJD Daniels, CS White, CH Schwalbe, ... Cell chemical biology 24 (11), 1321-1335. e5, 2017 | 79 | 2017 |
| Rational drug design in parasitology: trans-sialidase as a case study for Chagas disease J Neres, RA Bryce, KT Douglas Drug discovery today 13 (3-4), 110-117, 2008 | 77 | 2008 |
| Discovery of novel inhibitors of Trypanosoma cruzi trans-sialidase from in silico screening J Neres, ML Brewer, L Ratier, H Botti, A Buschiazzo, PN Edwards, ... Bioorganic & medicinal chemistry letters 19 (3), 589-596, 2009 | 75 | 2009 |
| The application of quantum mechanics in structure-based drug design D Mucs, RA Bryce Expert opinion on drug discovery 8 (3), 263-276, 2013 | 67 | 2013 |
| Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach JP McNamara, AM Muslim, H Abdel-Aal, H Wang, M Mohr, IH Hillier, ... Chemical physics letters 394 (4-6), 429-436, 2004 | 61 | 2004 |
| Benzoic acid and pyridine derivatives as inhibitors of Trypanosoma cruzi trans-sialidase J Neres, P Bonnet, PN Edwards, PL Kotian, A Buschiazzo, PM Alzari, ... Bioorganic & medicinal chemistry 15 (5), 2106-2119, 2007 | 59 | 2007 |
| Aminoimidazolylmethyluracil analogues as potent inhibitors of thymidine phosphorylase and their bioreductive nitroimidazolyl prodrugs P Reigan, PN Edwards, A Gbaj, C Cole, ST Barry, KM Page, SE Ashton, ... Journal of medicinal chemistry 48 (2), 392-402, 2005 | 59 | 2005 |
| A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges RA Bryce, R Buesnel, IH Hillier, NA Burton Chemical physics letters 279 (5-6), 367-371, 1997 | 58 | 1997 |
| Assessment of QM/MM scoring functions for molecular docking to HIV-1 protease P Fong, JP McNamara, IH Hillier, RA Bryce Journal of chemical information and modeling 49 (4), 913-924, 2009 | 53 | 2009 |
| Molecular dynamics and free energy analysis of neuraminidase–ligand interactions P Bonnet, RA Bryce Protein science 13 (4), 946-957, 2004 | 53 | 2004 |
| EXAFS and density functional study of gold (I) thiosulfate complex in aqueous solution RA Bryce, JM Charnock, RAD Pattrick, AR Lennie The Journal of Physical Chemistry A 107 (14), 2516-2523, 2003 | 52 | 2003 |
| Binding Energy of F(H2O)- and the Simulation of Fluoride Water Clusters Using a Hybrid QM/MM (Fluctuating Charge) Potential RA Bryce, MA Vincent, IH Hillier The Journal of Physical Chemistry A 103 (20), 4094-4100, 1999 | 47 | 1999 |
| Molecular dynamics of cellulose amphiphilicity at the graphene–water interface R Alqus, SJ Eichhorn, RA Bryce Biomacromolecules 16 (6), 1771-1783, 2015 | 46 | 2015 |
| Molecular dynamics simulation of monoalkyl glycoside micelles in aqueous solution: Influence of carbohydrate headgroup stereochemistry TT Chong, R Hashim, RA Bryce The Journal of Physical Chemistry B 110 (10), 4978-4984, 2006 | 46 | 2006 |
| Synergy between combinatorial chemistry and de novo design AR Leach, RA Bryce, AJ Robinson Journal of Molecular Graphics and Modelling 18 (4-5), 358-367, 2000 | 43 | 2000 |
| In silico identification and biochemical characterization of novel inhibitors of NQO1 KA Nolan, DJ Timson, IJ Stratford, RA Bryce Bioorganic & medicinal chemistry letters 16 (24), 6246-6254, 2006 | 41 | 2006 |
pascal bonnetProfessor, Director of ICOA, Université d'OrléansVerified email at univ-orleans.fr
