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Katrina W. Lexa, Ph.D. - Publications

Affiliations: 
2011 University of Michigan, Ann Arbor, Ann Arbor, MI 
Area:
protein-ligand recognition, protein flexibility, and new methods for computer-aided drug discovery
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13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2017 Tran HL, Lexa KW, Julien O, Young TS, Walsh CT, Jacobson MP, Wells JA. SAR and molecular mechanics reveal the importance of ring entropy in the biosynthesis and activity of a natural product. Journal of the American Chemical Society. PMID 28170244 DOI: 10.1021/Jacs.6B10792  0.343
2016 Coutsias EA, Lexa KW, Wester MJ, Pollock SN, Jacobson MP. Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics. Journal of Chemical Theory and Computation. PMID 27447193 DOI: 10.1021/Acs.Jctc.6B00250  0.343
2015 Ung PM, Ghanakota P, Graham SE, Lexa KW, Carlson HA. Identifying binding hot spots on protein surfaces by mixed-solvent MD: HIV-1 protease as a test case. Biopolymers. PMID 26385317 DOI: 10.1002/Bip.22742  0.62
2014 Lexa KW, Goh GB, Carlson HA. Parameter choice matters: validating probe parameters for use in mixed-solvent simulations. Journal of Chemical Information and Modeling. 54: 2190-9. PMID 25058662 DOI: 10.1021/Ci400741U  0.581
2014 Lexa KW, Dolghih E, Jacobson MP. A structure-based model for predicting serum albumin binding. Plos One. 9: e93323. PMID 24691448 DOI: 10.1371/Journal.Pone.0093323  0.317
2013 Lexa KW, Carlson HA. Improving protocols for protein mapping through proper comparison to crystallography data. Journal of Chemical Information and Modeling. 53: 391-402. PMID 23327200 DOI: 10.1021/Ci300430V  0.608
2012 Lexa KW, Carlson HA. Protein flexibility in docking and surface mapping. Quarterly Reviews of Biophysics. 45: 301-43. PMID 22569329 DOI: 10.1017/S0033583512000066  0.594
2011 Dunbar JB, Smith RD, Yang CY, Ung PM, Lexa KW, Khazanov NA, Stuckey JA, Wang S, Carlson HA. CSAR benchmark exercise of 2010: selection of the protein-ligand complexes. Journal of Chemical Information and Modeling. 51: 2036-46. PMID 21728306 DOI: 10.1021/Ci200082T  0.687
2011 Lexa KW, Carlson HA. Binding to the open conformation of HIV-1 protease. Proteins. 79: 2282-90. PMID 21604303 DOI: 10.1002/Prot.23054  0.6
2011 Lexa KW, Carlson HA. Full protein flexibility is essential for proper hot-spot mapping. Journal of the American Chemical Society. 133: 200-2. PMID 21158470 DOI: 10.1021/Ja1079332  0.588
2011 Dunbar JB, Smith RD, Yang C, Ung PM, Lexa KW, Khazanov NA, Stuckey JA, Wang S, Carlson HA. Correction to CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes Journal of Chemical Information and Modeling. 51: 2146-2146. DOI: 10.1021/Ci200363Q  0.667
2009 Salisburg AM, Deline AL, Lexa KW, Shields GC, Kirschner KN. Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field. Journal of Computational Chemistry. 30: 910-21. PMID 18785152 DOI: 10.1002/Jcc.21099  0.319
2009 Lexa KW, Damm KL, Quintero JJ, Gestwicki JE, Carlson HA. Clarifying allosteric control of flap conformations in the 1TW7 crystal structure of HIV-1 protease. Proteins. 74: 872-80. PMID 18704936 DOI: 10.1002/Prot.22195  0.584
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