Publications

Scott DE, Francis-Newton NJ, Marsh ME, Coyne AG, Fischer G, Moschetti T, Bayly AR, Sharpe TD, Haas KT, Barber L et al..  2021.  A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.. Cell Chem Biol.

Ginn J, Jiang X, Sun S, Michino M, Huggins DJ, Mbambo Z, Jansen R, Rhee KY, Arango N, Lima CD et al..  2021.  Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions.. ACS Infect Dis. 7(2):435-444.

Huggins DJ, Hardwick BS, Sharma P, Emery A, Laraia L, Zhang F, Narváez AJ, Roberts-Thomson M, Crooks AT, Boyle RG et al..  2020.  Development of a Novel Cell-Permeable Protein-Protein Interaction Inhibitor for the Polo-box Domain of Polo-like Kinase 1.. ACS Omega. 5(1):822-831.

Wade AD, Huggins DJ.  2020.  Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.. J Chem Inf Model. 60(11):5580-5594.

Balbach M, Fushimi M, Huggins DJ, Steegborn C, Meinke PT, Levin LR, Buck J.  2020.  Optimization of lead compounds into on-demand, nonhormonal contraceptives: leveraging a public-private drug discovery institute collaboration†.. Biol Reprod. 103(2):176-182.

Huggins DJ.  2020.  Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2.. J Mol Graph Model. 100:107710.

Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D et al..  2019.  Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.. Bioorg Med Chem Lett. 29(17):2503-2510.

Wade AD, Huggins DJ.  2019.  Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method.. J Chem Theory Comput. 15(11):6504-6512.

Wade AD, Wang L-P, Huggins DJ.  2018.  Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.. J Chem Inf Model. 58(9):1766-1778.

Irwin BWJ, Huggins DJ.  2018.  Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.. J Chem Theory Comput. 14(6):3218-3227.

Vukovic S, Huggins DJ.  2018.  Quantitative metrics for drug-target ligandability.. Drug Discov Today. 23(6):1258-1266.

Irwin BWJ, Huggins DJ.  2017.  On the accuracy of one- and two-particle solvation entropies.. J Chem Phys. 146(19):194111.

Vukovic S, Brennan PE, Huggins DJ.  2016.  Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites.. J Phys Condens Matter. 28(34):344007.

Huggins DJ.  2016.  Studying the role of cooperative hydration in stabilizing folded protein states.. J Struct Biol. 196(3):394-406.

Huang Z, Cai L, Tu BP.  2015.  Dietary control of chromatin.. Curr Opin Cell Biol. 34:69-74.

Doe J, Author DS.  2015.  How to add publications - Instructions.

Huggins DJ.  2015.  Quantifying the entropy of binding for water molecules in protein cavities by computing correlations.. Biophys J. 108(4):928-936.

Huggins DJ.  2014.  Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation.. J Comput Chem. 35(5):377-85.

Huggins DJ.  2014.  Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm.. J Chem Theory Comput. 10(9):3617-25.

Khoury-Haddad H, Guttmann-Raviv N, Ipenberg I, Huggins D, Jeyasekharan AD, Ayoub N.  2014.  PARP1-dependent recruitment of KDM4D histone demethylase to DNA damage sites promotes double-strand break repair.. Proc Natl Acad Sci U S A. 111(7):E728-37.

Huggins DJ, Payne MC.  2013.  Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.. J Phys Chem B. 117(27):8232-44.

Haider K, Huggins DJ.  2013.  Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.. J Chem Inf Model. 53(10):2571-86.

Huggins DJ.  2012.  Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules.. Phys Chem Chem Phys. 14(43):15106-17.

Huggins DJ.  2012.  Benchmarking the thermodynamic analysis of water molecules around a model beta sheet.. J Comput Chem. 33(15):1383-92.

Huggins DJ.  2012.  Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models.. J Chem Phys. 136(6):064518.