| Enzyme function initiative-enzyme similarity tool (EFI-EST): a web tool for generating protein sequence similarity networks JA Gerlt, JT Bouvier, DB Davidson, HJ Imker, B Sadkhin, DR Slater, ... Biochimica Et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (8), 1019-1037, 2015 | 727 | 2015 |
| Hybrid Steered Molecular Dynamics‐Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target. KL Whalen, KM Chang, MA Spies Molecular informatics 30 (5), 459-471, 2011 | 40 | 2011 |
| Exploiting enzyme plasticity in virtual screening: high efficiency inhibitors of glutamate racemase KL Whalen, KL Pankow, SR Blanke, MA Spies ACS medicinal chemistry letters 1 (1), 9-13, 2010 | 29 | 2010 |
| Biosynthesis of a novel glutamate racemase containing a site-specific 7-hydroxycoumarin amino acid: Enzyme–ligand promiscuity revealed at the atomistic level SF Dean, KL Whalen, MA Spies ACS central science 1 (7), 364-373, 2015 | 26 | 2015 |
| Nature of Allosteric Inhibition in Glutamate Racemase: Discovery and Characterization of a Cryptic Inhibitory Pocket Using Atomistic MD Simulations and p K a Calculations KL Whalen, KB Tussey, SR Blanke, MA Spies The Journal of Physical Chemistry B 115 (13), 3416-3424, 2011 | 25 | 2011 |
| In silico Optimization of a Fragment‐Based Hit Yields Biologically Active, High‐Efficiency Inhibitors for Glutamate Racemase KL Whalen, AC Chau, MA Spies ChemMedChem 8 (10), 1681-1689, 2013 | 16 | 2013 |
| Flooding enzymes: quantifying the contributions of interstitial water and cavity shape to ligand binding using extended linear response free energy calculations KL Whalen, MA Spies Journal of chemical information and modeling 53 (9), 2349-2359, 2013 | 13 | 2013 |
| Sequence similarity networks for the protein universe K Whalen, B Sadkhin, D Davidson, J Gerlt The FASEB Journal 29, 573.17, 2015 | 3 | 2015 |
| A novel pathway for bacterial ethanolamine metabolism B San Francisco, X Zhang, K Whalen, J Gerlt The FASEB Journal 29, 573.45, 2015 | 3 | 2015 |
| Compounds, compositions comprsing same, and methods related thereto MA Spies, KL Whalen US Patent App. 14/776,508, 2016 | | 2016 |
| The grand challenge of predicting and rationalizing enzyme-ligand dissociation kinetics: application to bacterial glutamate racemases S Dean, N Vance, Q Li, K Whalen, MA Spies AMINO ACIDS 48 (2), 633-633, 2016 | | 2016 |
| Back Cover: In silico Optimization of a Fragment‐Based Hit Yields Biologically Active, High‐Efficiency Inhibitors for Glutamate Racemase (ChemMedChem 10/2013) KL Whalen, AC Chau, MA Spies ChemMedChem 8 (10), 1720-1720, 2013 | | 2013 |
| Toward improved drug discovery against flexible protein targets: An exhaustive study of glutamate racemase conformational dynamics, ligand binding, and catalysis KL Whalen University of Illinois at Urbana-Champaign, 2013 | | 2013 |
| Discovery and Exploration of a Novel Class of Inhibitors Against Bacillus Subtilis Glutamate Racemase (racE). KL Whalen University of Illinois at Urbana-Champaign, 2009 | | 2009 |
| Exploiting Enzyme Plasticity and Reactivity in Virtual Screening and Ligand Discovery: the discovery of glutamate racemase inhibitors with high ligand efficiency values. KL Whalen, KL Pankow, SR Blanke, M Ashley | | |
| SUPPORTING INFORMATION FOR CHAPTER 2 KL Whalen, MA Spies TOWARD IMPROVED DRUG DISCOVERY AGAINST FLEXIBLE PROTEIN TARGETS: AN …, 0 | | |
| Optimization of a 1-H-benzimidazole fragment hit yields biologically active, high-efficiency inhibitors for glutamate racemase (RacE) S Dean, KL Whalen, AC Chau, MA Spies Book of Abstracts, 307, 0 | | |
