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 | 117 | 2009 |
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 | 115 | 2001 |
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 | 110 | 1998 |
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 | 102 | 2017 |
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 | 89 | 2007 |
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 | 85 | 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 | 84 | 2013 |
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 | 81 | 2008 |
Molecular dynamics of cellulose amphiphilicity at the graphene–water interface R Alqus, SJ Eichhorn, RA Bryce Biomacromolecules 16 (6), 1771-1783, 2015 | 65 | 2015 |
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 | 64 | 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 | 62 | 2007 |
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 | 60 | 2009 |
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 | 60 | 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 | 60 | 1997 |
Molecular dynamics and free energy analysis of neuraminidase–ligand interactions P Bonnet, RA Bryce Protein science 13 (4), 946-957, 2004 | 55 | 2004 |
miRNases: Novel peptide-oligonucleotide bioconjugates that silence miR-21 in lymphosarcoma cells OA Patutina, EV Bichenkova, SK Miroshnichenko, NL Mironova, ... Biomaterials 122, 163-178, 2017 | 52 | 2017 |
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 | 50 | 1999 |
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 | 49 | 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 | 46 | 2000 |