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Christopher B Barnett
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Ring puckering: a metric for evaluating the accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB carbohydrate QM/MM simulations
CB Barnett, KJ Naidoo
The Journal of Physical Chemistry B 114 (51), 17142-17154, 2010
892010
Stereoelectronic and solvation effects determine hydroxymethyl conformational preferences in monosaccharides
CB Barnett, KJ Naidoo
The Journal of Physical Chemistry B 112 (48), 15450-15459, 2008
562008
Molecular details from computational reaction dynamics for the cellobiohydrolase I glycosylation reaction
CB Barnett, KA Wilkinson, KJ Naidoo
Journal of the American Chemical Society 133 (48), 19474-19482, 2011
482011
Pyranose ring transition state is derived from cellobiohydrolase I induced conformational stability and glycosidic bond polarization
CB Barnett, KA Wilkinson, KJ Naidoo
Journal of the American Chemical Society 132 (37), 12800-12803, 2010
462010
Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering
CB Barnett, KJ Naidoo
Molecular Physics 107 (8-12), 1243-1250, 2009
452009
The garlic compound ajoene covalently binds vimentin, disrupts the vimentin network and exerts anti-metastatic activity in cancer cells
CH Kaschula, R Tuveri, E Ngarande, K Dzobo, C Barnett, DA Kusza, ...
BMC cancer 19 (1), 1-16, 2019
332019
The Glycome Analytics Platform an integrative framework for glycobioinformatics
CB Barnett, KF Aoki-Kinoshita, KJ Naidoo
Bioinformatics 32 (19), 3005-3011, 2016
112016
ProtoCaller: robust automation of binding free energy calculations
M Suruzhon, T Senapathi, MS Bodnarchuk, R Viner, ID Wall, CB Barnett, ...
Journal of Chemical Information and Modeling 60 (4), 1917-1921, 2020
102020
Quinoline-triazole half-sandwich iridium (III) complexes: Synthesis, antiplasmodial activity and preliminary transfer hydrogenation studies
DR Melis, CB Barnett, L Wiesner, E Nordlander, GS Smith
Dalton Transactions 49 (33), 11543-11555, 2020
92020
Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle
P Khalili, CB Barnett, KJ Naidoo
The Journal of chemical physics 138 (18), 184110, 2013
92013
BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations
T Senapathi, M Suruzhon, CB Barnett, J Essex, KJ Naidoo
Journal of Chemical Information and Modeling 60 (11), 5290-5295, 2020
82020
Biomolecular reaction and interaction dynamics global environment (BRIDGE)
T Senapathi, S Bray, CB Barnett, B Grüning, KJ Naidoo
Bioinformatics 35 (18), 3508-3509, 2019
72019
The Garlic Compound Z‐Ajoene, S‐Thiolates COX2 and STAT3 and Dampens the Inflammatory Response in RAW264.7 Macrophages
JK Hitchcock, N Mkwanazi, C Barnett, LM Graham, AA Katz, R Hunter, ...
Molecular Nutrition & Food Research 65 (3), 2000854, 2021
52021
PNP Diminishes Guanosine Glycosidic Bond Strength Through Restrictive Ring Pucker as a Precursor to Phosphorylation
CB Barnett, KJ Naidoo
The Journal of Physical Chemistry B 117 (20), 6019-6026, 2013
42013
Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial
SA Bray, T Senapathi, CB Barnett, BA Grüning
Journal of Cheminformatics 12 (1), 1-13, 2020
22020
Comparative ligand structural analytics illustrated on variably glycosylated MUC1 antigen–antibody binding
CB Barnett, T Senapathi, KJ Naidoo
Beilstein journal of organic chemistry 16 (1), 2540-2550, 2020
22020
Calculating Ring Pucker Free Energy Surfaces From Reaction Coordinate Forces
CB Barnett, KJ Naidoo
AIP Conference Proceedings 1102 (1), 214-218, 2009
22009
The Galaxy platform for accessible, reproducible and collaborative biomedical analyses: 2022 update
AE Ostrovsky, A Mahmoud, AJ Lonie, A Syme, A Fouilloux, A Bretaudeau, ...
NUCLEIC ACIDS RESEARCH, 2022
2022
Discovery of Novel Cyclic Ethers with Synergistic Antiplasmodial Activity in Combination with Valinomycin
DJ Watson, PR Meyers, KS Acquah, GA Dziwornu, CB Barnett, L Wiesner
Molecules 26 (24), 7494, 2021
2021
BRIDGE: An Open Platform for Reproducible Protein-Ligand Simulations and Free Energy of Binding Calculations
T Senapathi, CB Barnett, KJ Naidoo
Bio-protocol 10 (17), 2020
2020
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Articles 1–20