Richard A. Bryce
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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
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
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
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
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
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
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
The application of quantum mechanics in structure-based drug design
D Mucs, RA Bryce
Expert opinion on drug discovery 8 (3), 263-276, 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
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
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
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
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
Molecular dynamics and free energy analysis of neuraminidase–ligand interactions
P Bonnet, RA Bryce
Protein science 13 (4), 946-957, 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
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
Molecular dynamics of cellulose amphiphilicity at the graphene–water interface
R Alqus, SJ Eichhorn, RA Bryce
Biomacromolecules 16 (6), 1771-1783, 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
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
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
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