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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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13/33 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  0.342
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  0.619
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  0.316
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  0.607
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  0.587
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
Low-probability matches (unlikely to be authored by this person)
2018 Moore JC, Rodriguez-Granillo A, Crespo A, Govindarajan S, Welch M, Hiraga K, Lexa K, Marshall N, Truppo MD. 'Site and Mutation'-Specific Predictions Enable Minimal Directed Evolution Libraries. Acs Synthetic Biology. PMID 29782150 DOI: 10.1021/Acssynbio.7B00359  0.287
2017 Ji Y, Li H, Hyde AM, Chen Q, Belyk KM, Lexa KW, Yin J, Sherer EC, Williamson RT, Brunskill A, Ren S, Campeau LC, Davies IW, Ruck RT. A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions. Chemical Science. 8: 2841-2851. PMID 28553522 DOI: 10.1039/C6Sc05472B  0.267
2017 Sheng H, Lexa KW, Zhang LK, Yang RS, Wright TJ, Sherry BD, Helmy R, Martin GE. Unusual (+/-)-Electrospray Ionization Induced Fragmentation: Structural Elucidation of an In-process Synthetic Intermediate of Doravirine (MK-1439) Using LC/HRMS/MS and 2D-NMR. Rapid Communications in Mass Spectrometry : Rcm. PMID 28171682 DOI: 10.1002/Rcm.7833  0.258
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  0.254
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  0.252
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  0.251
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  0.243
2017 Yang RS, Sheng H, Lexa KW, Sherer EC, Zhang LK, Xiang B, Helmy R, Mao B. Mechanistic Study of the Gas-Phase In-Source Hofmann Elimination of Doubly Quaternized Cinchona-Alkaloid Based Phase-Transfer Catalysts by (+)-Electrospray Ionization/Tandem Mass Spectrometry. Journal of the American Society For Mass Spectrometry. PMID 28101849 DOI: 10.1007/S13361-016-1583-X  0.241
2018 Metsänen TT, Lexa KW, Santiago CB, Chung CK, Xu Y, Liu Z, Humphrey GR, Ruck RT, Sherer EC, Sigman MS. Combining traditional 2D and modern physical organic-derived descriptors to predict enhanced enantioselectivity for the key aza-Michael conjugate addition in the synthesis of Prevymis™ (letermovir). Chemical Science. 9: 6922-6927. PMID 30210766 DOI: 10.1039/C8Sc02089B  0.236
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  0.234
2015 Esmaeeli Nieh S, Madou MR, Sirajuddin M, Fregeau B, McKnight D, Lexa K, Strober J, Spaeth C, Hallinan BE, Smaoui N, Pappas JG, Burrow TA, McDonald MT, Latibashvili M, Leshinsky-Silver E, et al. De novo mutations in KIF1A cause progressive encephalopathy and brain atrophy. Annals of Clinical and Translational Neurology. 2: 623-35. PMID 26125038 DOI: 10.1002/Acn3.198  0.232
2017 Chung CK, Liu Z, Lexa K, Andreani T, Xu Y, Ji Y, DiRocco DA, Humphrey GR, Ruck RT. Asymmetric Hydrogen Bonding Catalysis for the Synthesis of Dihydroquinazoline-containing Antiviral, Letermovir. Journal of the American Chemical Society. PMID 28737937 DOI: 10.1021/Jacs.7B05806  0.221
2022 Fryszkowska A, An C, Alvizo O, Banerjee G, Canada KA, Cao Y, DeMong D, Devine PN, Duan D, Elgart DM, Farasat I, Gauthier DR, Guidry EN, Jia X, Kong J, ... ... Lexa KW, et al. A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins. Science (New York, N.Y.). 376: 1321-1327. PMID 35709255 DOI: 10.1126/science.abn2009  0.186
2024 Craig RA, De Vicente J, Estrada AA, Feng JA, Lexa KW, Canet MJ, Dowdle WE, Erickson RI, Flores BN, Haddick PCG, Kane LA, Lewcock JW, Moerke NJ, Poda SB, Sweeney Z, et al. Discovery of DNL343: A Potent, Selective, and Brain-Penetrant eIF2B Activator Designed for the Treatment of Neurodegenerative Diseases. Journal of Medicinal Chemistry. PMID 38511649 DOI: 10.1021/acs.jmedchem.3c02422  0.13
2021 Logan T, Simon MJ, Rana A, Cherf GM, Srivastava A, Davis SS, Low RLY, Chiu CL, Fang M, Huang F, Bhalla A, Llapashtica C, Prorok R, Pizzo ME, Calvert MEK, ... ... Lexa KW, et al. Rescue of a lysosomal storage disorder caused by Grn loss of function with a brain penetrant progranulin biologic. Cell. PMID 34450028 DOI: 10.1016/j.cell.2021.08.002  0.12
2022 Craig RA, Fox BM, Hu C, Lexa KW, Osipov M, Thottumkara AP, Larhammar M, Miyamoto T, Rana A, Kane LA, Yulyaningsih E, Solanoy H, Nguyen H, Chau R, Earr T, et al. Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis. Journal of Medicinal Chemistry. PMID 36469401 DOI: 10.1021/acs.jmedchem.2c01056  0.098
2023 Chew KS, Wells RC, Moshkforoush A, Chan D, Lechtenberg KJ, Tran HL, Chow J, Kim DJ, Robles-Colmenares Y, Srivastava DB, Tong RK, Tong M, Xa K, Yang A, Zhou Y, ... ... Lexa KW, et al. CD98hc is a target for brain delivery of biotherapeutics. Nature Communications. 14: 5053. PMID 37598178 DOI: 10.1038/s41467-023-40681-4  0.061
2020 Hayes BM, Radkov AD, Yarza F, Flores S, Kim J, Zhao Z, Lexa KW, Marnin L, Biboy J, Bowcut V, Vollmer W, Pedra JHF, Chou S. Ticks Resist Skin Commensals with Immune Factor of Bacterial Origin. Cell. 183: 1562-1571.e12. PMID 33306955 DOI: 10.1016/j.cell.2020.10.042  0.035
2023 Chew KS, Wells RC, Moshkforoush A, Chan D, Lechtenberg KJ, Tran HL, Chow J, Kim DJ, Robles-Colmenares Y, Srivastava DB, Tong RK, Tong M, Xa K, Yang A, Zhou Y, ... ... Lexa KW, et al. Author Correction: CD98hc is a target for brain delivery of biotherapeutics. Nature Communications. 14: 5516. PMID 37679403 DOI: 10.1038/s41467-023-41355-x  0.033
2024 Logan T, Simon MJ, Rana A, Cherf GM, Srivastava A, Davis SS, Yoon Low RL, Chiu CL, Fang M, Huang F, Bhalla A, Llapashtica C, Prorok R, Pizzo ME, Calvert MEK, ... ... Lexa KW, et al. Rescue of a lysosomal storage disorder caused by Grn loss of function with a brain penetrant progranulin biologic. Cell. 187: 1565-1566. PMID 38490183 DOI: 10.1016/j.cell.2024.02.015  0.027
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