Barnett CB - Search Results

1

BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations.

Senapathi T, Suruzhon M, Barnett CB, Essex J, Naidoo KJ. Senapathi T, et al. Among authors: barnett cb. J Chem Inf Model. 2020 Nov 23;60(11):5290-5295. doi: 10.1021/acs.jcim.0c00206. Epub 2020 Sep 2. J Chem Inf Model. 2020. PMID: 32810405

2

Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE).

Senapathi T, Bray S, Barnett CB, Grüning B, Naidoo KJ. Senapathi T, et al. Among authors: barnett cb. Bioinformatics. 2019 Sep 15;35(18):3508-3509. doi: 10.1093/bioinformatics/btz107. Bioinformatics. 2019. PMID: 30759217

3

ProtoCaller: Robust Automation of Binding Free Energy Calculations.

Suruzhon M, Senapathi T, Bodnarchuk MS, Viner R, Wall ID, Barnett CB, Naidoo KJ, Essex JW. Suruzhon M, et al. Among authors: barnett cb. J Chem Inf Model. 2020 Apr 27;60(4):1917-1921. doi: 10.1021/acs.jcim.9b01158. Epub 2020 Mar 26. J Chem Inf Model. 2020. PMID: 32092258

4

BRIDGE: An Open Platform for Reproducible Protein-Ligand Simulations and Free Energy of Binding Calculations.

Senapathi T, Barnett CB, Naidoo KJ. Senapathi T, et al. Among authors: barnett cb. Bio Protoc. 2020 Sep 5;10(17):e3731. doi: 10.21769/BioProtoc.3731. eCollection 2020 Sep 5. Bio Protoc. 2020. PMID: 33659392 Free PMC article.

5

Pyranose ring transition state is derived from cellobiohydrolase I induced conformational stability and glycosidic bond polarization.

Barnett CB, Wilkinson KA, Naidoo KJ. Barnett CB, et al. J Am Chem Soc. 2010 Sep 22;132(37):12800-3. doi: 10.1021/ja103766w. J Am Chem Soc. 2010. PMID: 20795726

6

Ring puckering: a metric for evaluating the accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB carbohydrate QM/MM simulations.

Barnett CB, Naidoo KJ. Barnett CB, et al. J Phys Chem B. 2010 Dec 30;114(51):17142-54. doi: 10.1021/jp107620h. Epub 2010 Dec 7. J Phys Chem B. 2010. PMID: 21138284

7

Molecular details from computational reaction dynamics for the cellobiohydrolase I glycosylation reaction.

Barnett CB, Wilkinson KA, Naidoo KJ. Barnett CB, et al. J Am Chem Soc. 2011 Dec 7;133(48):19474-82. doi: 10.1021/ja206842j. Epub 2011 Nov 9. J Am Chem Soc. 2011. PMID: 22007863

8

PNP diminishes guanosine glycosidic bond strength through restrictive ring pucker as a precursor to phosphorylation.

Barnett CB, Naidoo KJ. Barnett CB, et al. J Phys Chem B. 2013 May 23;117(20):6019-26. doi: 10.1021/jp3109013. Epub 2013 May 10. J Phys Chem B. 2013. PMID: 23621450

9

Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle.

Khalili P, Barnett CB, Naidoo KJ. Khalili P, et al. Among authors: barnett cb. J Chem Phys. 2013 May 14;138(18):184110. doi: 10.1063/1.4803698. J Chem Phys. 2013. PMID: 23676032

10

The Glycome Analytics Platform: an integrative framework for glycobioinformatics.

Barnett CB, Aoki-Kinoshita KF, Naidoo KJ. Barnett CB, et al. Bioinformatics. 2016 Oct 1;32(19):3005-11. doi: 10.1093/bioinformatics/btw341. Epub 2016 Jun 10. Bioinformatics. 2016. PMID: 27288496

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