Katrina W. Lexa, Ph.D. - Publications

2011 University of Michigan, Ann Arbor, Ann Arbor, MI 
protein-ligand recognition, protein flexibility, and new methods for computer-aided drug discovery

15 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
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  1
2015 Ahlbach CL, Lexa KW, Bockus AT, Chen V, Crews P, Jacobson MP, Lokey RS. Beyond cyclosporine A: conformation-dependent passive membrane permeabilities of cyclic peptide natural products. Future Medicinal Chemistry. 1-10. PMID 26067057 DOI: 10.4155/fmc.15.78  1
2015 Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS. Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. Journal of Medicinal Chemistry. 58: 4581-9. PMID 25950816 DOI: 10.1021/acs.jmedchem.5b00128  1
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  1
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  1
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  1
2012 Chou S, Bui NK, Russell AB, Lexa KW, Gardiner TE, LeRoux M, Vollmer W, Mougous JD. Structure of a peptidoglycan amidase effector targeted to Gram-negative bacteria by the type VI secretion system. Cell Reports. 1: 656-64. PMID 22813741 DOI: 10.1016/j.celrep.2012.05.016  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Kirschner KN, Lexa KW, Salisburg AM, Alser KA, Joseph L, Andersen TT, Bennett JA, Jacobson HI, Shields GC. Computational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoprotein. Journal of the American Chemical Society. 129: 6263-8. PMID 17441722 DOI: 10.1021/ja070202w  1
2007 Lexa KW, Alser KA, Salisburg AM, Ellens DJ, Hernandez L, Bono SJ, Michael HC, Derby JR, Skiba JG, Feldgus S, Kirschner KN, Shields GC. The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor International Journal of Quantum Chemistry. 107: 3001-3012. DOI: 10.1002/qua.21449  1
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