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Items: 35


Development of a Novel Cell-Permeable Protein-Protein Interaction Inhibitor for the Polo-box Domain of Polo-like Kinase 1.

Huggins DJ, Hardwick BS, Sharma P, Emery A, Laraia L, Zhang F, Narvaez AJ, Roberts-Thomson M, Crooks AT, Boyle RG, Boyce R, Walker DW, Mateu N, McKenzie GJ, Spring DR, Venkitaraman AR.

ACS Omega. 2019 Dec 24;5(1):822-831. doi: 10.1021/acsomega.9b03626. eCollection 2020 Jan 14.


A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation.

Sharma P, Mahen R, Rossmann M, Stokes JE, Hardwick B, Huggins DJ, Emery A, Kunciw DL, Hyvönen M, Spring DR, McKenzie GJ, Venkitaraman AR.

Sci Rep. 2019 Nov 4;9(1):15930. doi: 10.1038/s41598-019-50702-2.


Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method.

Wade AD, Huggins DJ.

J Chem Theory Comput. 2019 Nov 12;15(11):6504-6512. doi: 10.1021/acs.jctc.9b00976. Epub 2019 Oct 23.


International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand.

Read C, Nyimanu D, Williams TL, Huggins DJ, Sulentic P, Macrae RGC, Yang P, Glen RC, Maguire JJ, Davenport AP.

Pharmacol Rev. 2019 Oct;71(4):467-502. doi: 10.1124/pr.119.017533. Review.


Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.

Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.

Bioorg Med Chem Lett. 2019 Sep 1;29(17):2503-2510. doi: 10.1016/j.bmcl.2019.07.011. Epub 2019 Jul 6.


Computational Fluorine Scanning Using Free-Energy Perturbation.

Wade AD, Rizzi A, Wang Y, Huggins DJ.

J Chem Inf Model. 2019 Jun 24;59(6):2776-2784. doi: 10.1021/acs.jcim.9b00228. Epub 2019 May 9.


Large-Scale Study of Hydration Environments through Hydration Sites.

Irwin BWJ, Vukovic S, Payne MC, Huggins DJ.

J Phys Chem B. 2019 May 16;123(19):4220-4229. doi: 10.1021/acs.jpcb.9b02490. Epub 2019 May 7.


Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.

Wade AD, Wang LP, Huggins DJ.

J Chem Inf Model. 2018 Sep 24;58(9):1766-1778. doi: 10.1021/acs.jcim.8b00166. Epub 2018 Aug 30.


Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.

Irwin BWJ, Huggins DJ.

J Chem Theory Comput. 2018 Jun 12;14(6):3218-3227. doi: 10.1021/acs.jctc.8b00027. Epub 2018 May 8.


Quantitative metrics for drug-target ligandability.

Vukovic S, Huggins DJ.

Drug Discov Today. 2018 Jun;23(6):1258-1266. doi: 10.1016/j.drudis.2018.02.015. Epub 2018 Mar 6. Review.


Modulating Protein-Protein Interactions of the Mitotic Polo-like Kinases to Target Mutant KRAS.

Narvaez AJ, Ber S, Crooks A, Emery A, Hardwick B, Guarino Almeida E, Huggins DJ, Perera D, Roberts-Thomson M, Azzarelli R, Hood FE, Prior IA, Walker DW, Boyce R, Boyle RG, Barker SP, Torrance CJ, McKenzie GJ, Venkitaraman AR.

Cell Chem Biol. 2017 Aug 17;24(8):1017-1028.e7. doi: 10.1016/j.chembiol.2017.07.009. Epub 2017 Aug 10.


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.

Chem Commun (Camb). 2017 Aug 17;53(67):9372-9375. doi: 10.1039/c7cc05379g.


On the accuracy of one- and two-particle solvation entropies.

Irwin BWJ, Huggins DJ.

J Chem Phys. 2017 May 21;146(19):194111. doi: 10.1063/1.4983654.


Studying the role of cooperative hydration in stabilizing folded protein states.

Huggins DJ.

J Struct Biol. 2016 Dec;196(3):394-406. doi: 10.1016/j.jsb.2016.09.003. Epub 2016 Sep 12.


Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites.

Vukovic S, Brennan PE, Huggins DJ.

J Phys Condens Matter. 2016 Sep 1;28(34):344007. doi: 10.1088/0953-8984/28/34/344007. Epub 2016 Jul 1.


Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.

Janeček M, Rossmann M, Sharma P, Emery A, Huggins DJ, Stockwell SR, Stokes JE, Tan YS, Almeida EG, Hardwick B, Narvaez AJ, Hyvönen M, Spring DR, McKenzie GJ, Venkitaraman AR.

Sci Rep. 2016 Jun 24;6:28528. doi: 10.1038/srep28528.


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.

Chem Biol. 2015 Jun 18;22(6):689-703. doi: 10.1016/j.chembiol.2015.04.019. Review.


Quantifying the entropy of binding for water molecules in protein cavities by computing correlations.

Huggins DJ.

Biophys J. 2015 Feb 17;108(4):928-936. doi: 10.1016/j.bpj.2014.12.035.


Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm.

Huggins DJ.

J Chem Theory Comput. 2014 Sep 9;10(9):3617-25. doi: 10.1021/ct500415g.


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

Huggins DJ.

J Comput Chem. 2014 Feb 15;35(5):377-85. doi: 10.1002/jcc.23504. Epub 2013 Dec 5.


Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.

Haider K, Huggins DJ.

J Chem Inf Model. 2013 Oct 28;53(10):2571-86. doi: 10.1021/ci4003409. Epub 2013 Oct 15.


Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.

Huggins DJ, Payne MC.

J Phys Chem B. 2013 Jul 11;117(27):8232-44. doi: 10.1021/jp4042233. Epub 2013 Jun 26.


Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules.

Huggins DJ.

Phys Chem Chem Phys. 2012 Nov 21;14(43):15106-17. doi: 10.1039/c2cp42631e. Epub 2012 Oct 5.


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.

J Med Chem. 2012 Jul 26;55(14):6328-41. doi: 10.1021/jm300238h. Epub 2012 Jul 13.


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

Huggins DJ.

J Comput Chem. 2012 Jun 5;33(15):1383-92. doi: 10.1002/jcc.22971. Epub 2012 Mar 27.


Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models.

Huggins DJ.

J Chem Phys. 2012 Feb 14;136(6):064518. doi: 10.1063/1.3683447.


Rational approaches to improving selectivity in drug design.

Huggins DJ, Sherman W, Tidor B.

J Med Chem. 2012 Feb 23;55(4):1424-44. doi: 10.1021/jm2010332. Epub 2012 Jan 12. Review. No abstract available.


Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface.

Huggins DJ, Marsh M, Payne MC.

J Chem Theory Comput. 2011 Nov 8;7(11):3514-3522. Epub 2011 Sep 20.


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

Huggins DJ, Tidor B.

Protein Eng Des Sel. 2011 Oct;24(10):777-89. doi: 10.1093/protein/gzr036. Epub 2011 Jul 19.


Rational methods for the selection of diverse screening compounds.

Huggins DJ, Venkitaraman AR, Spring DR.

ACS Chem Biol. 2011 Mar 18;6(3):208-17. doi: 10.1021/cb100420r. Epub 2011 Feb 15. Review.


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.

PLoS Comput Biol. 2010 Aug 12;6(8). pii: e1000880. doi: 10.1371/journal.pcbi.1000880.


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

Huggins DJ, Altman MD, Tidor B.

Proteins. 2009 Apr;75(1):168-86. doi: 10.1002/prot.22226.


Characterization and tissue-specific expression of two lepidopteran farnesyl diphosphate synthase homologs: implications for the biosynthesis of ethyl-substituted juvenile hormones.

Cusson M, Béliveau C, Sen SE, Vandermoten S, Rutledge RG, Stewart D, Francis F, Haubruge E, Rehse P, Huggins DJ, Dowling AP, Grant GH.

Proteins. 2006 Nov 15;65(3):742-58.


The function of the amino terminal domain in NMDA receptor modulation.

Huggins DJ, Grant GH.

J Mol Graph Model. 2005 Jan;23(4):381-8.


Brainstem axolemmal protein phosphorylation in vitro in hens dosed with di-1-butyl-2,2-dichlorovinyl phosphate.

Huggins DJ, Richardson RJ.

J Toxicol Environ Health A. 1999 Feb 26;56(4):263-82.


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