Huggins DJ - Search Results

1

Evaluation of an inverse molecular design algorithm in a model binding site.

Huggins DJ, Altman MD, Tidor B. Huggins DJ, et al. Proteins. 2009 Apr;75(1):168-86. doi: 10.1002/prot.22226. Proteins. 2009. PMID: 18831031 Free PMC article.

2

Systematic placement of structural water molecules for improved scoring of protein-ligand interactions.

Huggins DJ, Tidor B. Huggins DJ, et al. Protein Eng Des Sel. 2011 Oct;24(10):777-89. doi: 10.1093/protein/gzr036. Epub 2011 Jul 19. Protein Eng Des Sel. 2011. PMID: 21771870 Free PMC article.

3

Rational approaches to improving selectivity in drug design.

Huggins DJ, Sherman W, Tidor B. Huggins DJ, et al. J Med Chem. 2012 Feb 23;55(4):1424-44. doi: 10.1021/jm2010332. Epub 2012 Jan 12. J Med Chem. 2012. PMID: 22239221 Free PMC article. Review. No abstract available.

4

Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.

Parai MK, Huggins DJ, Cao H, Nalam MN, Ali A, Schiffer CA, Tidor B, Rana TM. Parai MK, et al. Among authors: huggins dj. J Med Chem. 2012 Jul 26;55(14):6328-41. doi: 10.1021/jm300238h. Epub 2012 Jul 13. J Med Chem. 2012. PMID: 22708897 Free PMC article.

5

Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.

Cole DJ, Janecek M, Stokes JE, Rossmann M, Faver JC, McKenzie GJ, Venkitaraman AR, Hyvönen M, Spring DR, Huggins DJ, Jorgensen WL. Cole DJ, et al. Among authors: huggins dj. Chem Commun (Camb). 2017 Aug 17;53(67):9372-9375. doi: 10.1039/c7cc05379g. Chem Commun (Camb). 2017. PMID: 28787041 Free PMC article.

6

Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions.

Laraia L, McKenzie G, Spring DR, Venkitaraman AR, Huggins DJ. Laraia L, et al. Among authors: huggins dj. Chem Biol. 2015 Jun 18;22(6):689-703. doi: 10.1016/j.chembiol.2015.04.019. Chem Biol. 2015. PMID: 26091166 Free PMC article. Review.

7

Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation.

Huggins DJ. Huggins DJ. J Comput Chem. 2014 Feb 15;35(5):377-85. doi: 10.1002/jcc.23504. Epub 2013 Dec 5. J Comput Chem. 2014. PMID: 24311273 Free PMC article.

8

Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.

Huggins DJ, McKenzie GJ, Robinson DD, Narváez AJ, Hardwick B, Roberts-Thomson M, Venkitaraman AR, Grant GH, Payne MC. Huggins DJ, et al. PLoS Comput Biol. 2010 Aug 12;6(8):e1000880. doi: 10.1371/journal.pcbi.1000880. PLoS Comput Biol. 2010. PMID: 20711360 Free PMC article.

9

Rational methods for the selection of diverse screening compounds.

Huggins DJ, Venkitaraman AR, Spring DR. Huggins DJ, et al. ACS Chem Biol. 2011 Mar 18;6(3):208-17. doi: 10.1021/cb100420r. Epub 2011 Feb 15. ACS Chem Biol. 2011. PMID: 21261294 Free PMC article. Review.

10

Benchmarking the thermodynamic analysis of water molecules around a model beta sheet.

Huggins DJ. Huggins DJ. J Comput Chem. 2012 Jun 5;33(15):1383-92. doi: 10.1002/jcc.22971. Epub 2012 Mar 27. J Comput Chem. 2012. PMID: 22457119 Free PMC article.

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