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Items: 1 to 50 of 280

1.

Upgraded molecular models of the human KCNQ1 potassium channel.

Kuenze G, Duran AM, Woods H, Brewer KR, McDonald EF, Vanoye CG, George AL Jr, Sanders CR, Meiler J.

PLoS One. 2019 Sep 13;14(9):e0220415. doi: 10.1371/journal.pone.0220415. eCollection 2019.

2.

The impact of natural selection on the evolution and function of placentally expressed galectins.

Ely ZA, Moon JM, Sliwoski GR, Sangha AK, Shen XX, Labella AL, Meiler J, Capra JA, Rokas A.

Genome Biol Evol. 2019 Aug 26. pii: evz183. doi: 10.1093/gbe/evz183. [Epub ahead of print]

PMID:
31504490
3.

Interfaces Between Alpha-helical Integral Membrane Proteins: Characterization, Prediction, and Docking.

Li B, Mendenhall J, Meiler J.

Comput Struct Biotechnol J. 2019 May 25;17:699-711. doi: 10.1016/j.csbj.2019.05.005. eCollection 2019.

4.

Protein structure prediction using sparse NOE and RDC restraints with Rosetta in CASP13.

Kuenze G, Meiler J.

Proteins. 2019 Jul 11. doi: 10.1002/prot.25769. [Epub ahead of print]

PMID:
31292988
5.

A unified structural model of the mammalian translocator protein (TSPO).

Xia Y, Ledwitch K, Kuenze G, Duran A, Li J, Sanders CR, Manning C, Meiler J.

J Biomol NMR. 2019 Jul;73(6-7):347-364. doi: 10.1007/s10858-019-00257-1. Epub 2019 Jun 26.

PMID:
31243635
6.

Identification of Novel Allosteric Modulators of Metabotropic Glutamate Receptor Subtype 5 Acting at Site Distinct from 2-Methyl-6-(phenylethynyl)-pyridine Binding.

Butkiewicz M, Rodriguez AL, Rainey SE, Wieting J, Luscombe VB, Stauffer SR, Lindsley CW, Conn PJ, Meiler J.

ACS Chem Neurosci. 2019 Aug 21;10(8):3427-3436. doi: 10.1021/acschemneuro.8b00227. Epub 2019 Jun 17.

PMID:
31132237
7.

IgG4-related disease: Association with a rare gene variant expressed in cytotoxic T cells.

Newman JH, Shaver A, Sheehan JH, Mallal S, Stone JH, Pillai S, Bastarache L, Riebau D, Allard-Chamard H, Stone WM, Perugino C, Pilkinton M, Smith SA, McDonnell WJ, Capra JA, Meiler J, Cogan J, Xing K, Mahajan VS, Mattoo H, Hamid R, Phillips JA 3rd; Undiagnosed Disease Network.

Mol Genet Genomic Med. 2019 Jun;7(6):e686. doi: 10.1002/mgg3.686. Epub 2019 Apr 16.

8.

Perioperative chemotherapy with fluorouracil plus leucovorin, oxaliplatin, and docetaxel versus fluorouracil or capecitabine plus cisplatin and epirubicin for locally advanced, resectable gastric or gastro-oesophageal junction adenocarcinoma (FLOT4): a randomised, phase 2/3 trial.

Al-Batran SE, Homann N, Pauligk C, Goetze TO, Meiler J, Kasper S, Kopp HG, Mayer F, Haag GM, Luley K, Lindig U, Schmiegel W, Pohl M, Stoehlmacher J, Folprecht G, Probst S, Prasnikar N, Fischbach W, Mahlberg R, Trojan J, Koenigsmann M, Martens UM, Thuss-Patience P, Egger M, Block A, Heinemann V, Illerhaus G, Moehler M, Schenk M, Kullmann F, Behringer DM, Heike M, Pink D, Teschendorf C, Löhr C, Bernhard H, Schuch G, Rethwisch V, von Weikersthal LF, Hartmann JT, Kneba M, Daum S, Schulmann K, Weniger J, Belle S, Gaiser T, Oduncu FS, Güntner M, Hozaeel W, Reichart A, Jäger E, Kraus T, Mönig S, Bechstein WO, Schuler M, Schmalenberg H, Hofheinz RD; FLOT4-AIO Investigators.

Lancet. 2019 May 11;393(10184):1948-1957. doi: 10.1016/S0140-6736(18)32557-1. Epub 2019 Apr 11.

PMID:
30982686
9.

BCL::Mol2D-a robust atom environment descriptor for QSAR modeling and lead optimization.

Vu O, Mendenhall J, Altarawy D, Meiler J.

J Comput Aided Mol Des. 2019 May;33(5):477-486. doi: 10.1007/s10822-019-00199-8. Epub 2019 Apr 6.

PMID:
30955193
10.

The STAT5b Linker Domain Mediates the Selectivity of Catechol Bisphosphates for STAT5b over STAT5a.

Gräb J, Berg A, Blechschmidt L, Klüver B, Rubner S, Fu DY, Meiler J, Gräber M, Berg T.

ACS Chem Biol. 2019 Apr 19;14(4):796-805. doi: 10.1021/acschembio.9b00137. Epub 2019 Mar 18.

PMID:
30835430
11.

Protein structure aids predicting functional perturbation of missense variants in SCN5A and KCNQ1.

Kroncke BM, Mendenhall J, Smith DK, Sanders CR, Capra JA, George AL, Blume JD, Meiler J, Roden DM.

Comput Struct Biotechnol J. 2019 Feb 1;17:206-214. doi: 10.1016/j.csbj.2019.01.008. eCollection 2019.

12.

On-target Resistance to the Mutant-Selective EGFR Inhibitor Osimertinib Can Develop in an Allele-Specific Manner Dependent on the Original EGFR-Activating Mutation.

Brown BP, Zhang YK, Westover D, Yan Y, Qiao H, Huang V, Du Z, Smith JA, Ross JS, Miller VA, Ali S, Bazhenova L, Schrock AB, Meiler J, Lovly CM.

Clin Cancer Res. 2019 Jun 1;25(11):3341-3351. doi: 10.1158/1078-0432.CCR-18-3829. Epub 2019 Feb 22.

PMID:
30796031
13.

Correction: PIK3CA C2 Domain Deletions Hyperactivate Phosphoinositide 3-kinase (PI3K), Generate Oncogene Dependence, and Are Exquisitely Sensitive to PI3Kα Inhibitors.

Croessmann S, Sheehan JH, Lee KM, Sliwoski G, He J, Nagy R, Riddle D, Mayer IA, Balko JM, Lanman R, Miller VA, Cantley LC, Meiler J, Arteaga CL.

Clin Cancer Res. 2019 Feb 15;25(4):1432. doi: 10.1158/1078-0432.CCR-18-4269. No abstract available.

PMID:
30770491
14.

Structural, functional, and behavioral insights of dopamine dysfunction revealed by a deletion in SLC6A3.

Campbell NG, Shekar A, Aguilar JI, Peng D, Navratna V, Yang D, Morley AN, Duran AM, Galli G, O'Grady B, Ramachandran R, Sutcliffe JS, Sitte HH, Erreger K, Meiler J, Stockner T, Bellan LM, Matthies HJG, Gouaux E, Mchaourab HS, Galli A.

Proc Natl Acad Sci U S A. 2019 Feb 26;116(9):3853-3862. doi: 10.1073/pnas.1816247116. Epub 2019 Feb 12.

15.

Correction: An Acquired HER2 T798I Gatekeeper Mutation Induces Resistance to Neratinib in a Patient with HER2 Mutant-Driven Breast Cancer.

Hanker AB, Brewer MR, Sheehan JH, Koch JP, Sliwoski GR, Nagy R, Lanman R, Berger MF, Hyman DM, Solit DB, He J, Miller V, Cutler RE Jr, Lalani AS, Cross D, Lovly CM, Meiler J, Arteaga CL.

Cancer Discov. 2019 Feb;9(2):303. doi: 10.1158/2159-8290.CD-18-1515. No abstract available.

PMID:
30737217
16.

BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping.

Brown BP, Mendenhall J, Meiler J.

J Chem Inf Model. 2019 Feb 25;59(2):689-701. doi: 10.1021/acs.jcim.9b00020. Epub 2019 Feb 12.

PMID:
30707580
17.

Structural Model of Ghrelin Bound to its G Protein-Coupled Receptor.

Bender BJ, Vortmeier G, Ernicke S, Bosse M, Kaiser A, Els-Heindl S, Krug U, Beck-Sickinger A, Meiler J, Huster D.

Structure. 2019 Mar 5;27(3):537-544.e4. doi: 10.1016/j.str.2018.12.004. Epub 2019 Jan 24.

PMID:
30686667
18.

Insight on mutation-induced resistance to anaplastic lymphoma kinase inhibitor ceritinib from molecular dynamics simulations.

He MY, Li WK, Meiler J, Zheng QC, Zhang HX.

Biopolymers. 2019 Feb;110(2):e23257. doi: 10.1002/bip.23257. Epub 2019 Jan 21.

PMID:
30664251
19.

Multistate design of influenza antibodies improves affinity and breadth against seasonal viruses.

Sevy AM, Wu NC, Gilchuk IM, Parrish EH, Burger S, Yousif D, Nagel MBM, Schey KL, Wilson IA, Crowe JE Jr, Meiler J.

Proc Natl Acad Sci U S A. 2019 Jan 29;116(5):1597-1602. doi: 10.1073/pnas.1806004116. Epub 2019 Jan 14.

20.

Modeling the complete chemokine-receptor interaction.

Wedemeyer MJ, Mueller BK, Bender BJ, Meiler J, Volkman BF.

Methods Cell Biol. 2019;149:289-314. doi: 10.1016/bs.mcb.2018.09.005. Epub 2018 Nov 1.

PMID:
30616825
21.

High-Throughput Functional Evaluation of KCNQ1 Decrypts Variants of Unknown Significance.

Vanoye CG, Desai RR, Fabre KL, Gallagher SL, Potet F, DeKeyser JM, Macaya D, Meiler J, Sanders CR, George AL Jr.

Circ Genom Precis Med. 2018 Nov;11(11):e002345. doi: 10.1161/CIRCGEN.118.002345.

PMID:
30571187
22.

Contribution of Cotranslational Folding Defects to Membrane Protein Homeostasis.

Roushar FJ, Gruenhagen TC, Penn WD, Li B, Meiler J, Jastrzebska B, Schlebach JP.

J Am Chem Soc. 2019 Jan 9;141(1):204-215. doi: 10.1021/jacs.8b08243. Epub 2018 Dec 26.

PMID:
30537820
23.

Mono(2-ethylhexyl) phthalate (MEHP) and mono(2-ethyl-5-oxohexyl) phthalate (MEOHP) but not di(2-ethylhexyl) phthalate (DEHP) bind productively to the peroxisome proliferator-activated receptor γ.

Kratochvil I, Hofmann T, Rother S, Schlichting R, Moretti R, Scharnweber D, Hintze V, Escher BI, Meiler J, Kalkhof S, von Bergen M.

Rapid Commun Mass Spectrom. 2019 May;33 Suppl 1:75-85. doi: 10.1002/rcm.8258. Epub 2019 Jan 1.

PMID:
30085373
24.

Pharmacological evaluation of new constituents of "Spice": synthetic cannabinoids based on indole, indazole, benzimidazole and carbazole scaffolds.

Schoeder CT, Hess C, Madea B, Meiler J, Müller CE.

Forensic Toxicol. 2018;36(2):385-403. doi: 10.1007/s11419-018-0415-z. Epub 2018 Apr 26.

25.

Discovery, Characterization, and Effects on Renal Fluid and Electrolyte Excretion of the Kir4.1 Potassium Channel Pore Blocker, VU0134992.

Kharade SV, Kurata H, Bender AM, Blobaum AL, Figueroa EE, Duran A, Kramer M, Days E, Vinson P, Flores D, Satlin LM, Meiler J, Weaver CD, Lindsley CW, Hopkins CR, Denton JS.

Mol Pharmacol. 2018 Aug;94(2):926-937. doi: 10.1124/mol.118.112359. Epub 2018 Jun 12.

26.

Structure and Function of the Transmembrane Domain of NsaS, an Antibiotic Sensing Histidine Kinase in Staphylococcus aureus.

Bhate MP, Lemmin T, Kuenze G, Mensa B, Ganguly S, Peters JM, Schmidt N, Pelton JG, Gross CA, Meiler J, DeGrado WF.

J Am Chem Soc. 2018 Jun 20;140(24):7471-7485. doi: 10.1021/jacs.7b09670. Epub 2018 Jun 9.

27.

RosettaLigandEnsemble: A Small-Molecule Ensemble-Driven Docking Approach.

Fu DY, Meiler J.

ACS Omega. 2018 Apr 30;3(4):3655-3664. doi: 10.1021/acsomega.7b02059. Epub 2018 Apr 2.

28.

Structural basis of ligand binding modes at the neuropeptide Y Y1 receptor.

Yang Z, Han S, Keller M, Kaiser A, Bender BJ, Bosse M, Burkert K, Kögler LM, Wifling D, Bernhardt G, Plank N, Littmann T, Schmidt P, Yi C, Li B, Ye S, Zhang R, Xu B, Larhammar D, Stevens RC, Huster D, Meiler J, Zhao Q, Beck-Sickinger AG, Buschauer A, Wu B.

Nature. 2018 Apr;556(7702):520-524. doi: 10.1038/s41586-018-0046-x. Epub 2018 Apr 18.

29.

Tracing the evolution of the heterotrimeric G protein α subunit in Metazoa.

Lokits AD, Indrischek H, Meiler J, Hamm HE, Stadler PF.

BMC Evol Biol. 2018 Apr 11;18(1):51. doi: 10.1186/s12862-018-1147-8.

30.

Holistic Approach to Partial Covalent Interactions in Protein Structure Prediction and Design with Rosetta.

Combs SA, Mueller BK, Meiler J.

J Chem Inf Model. 2018 May 29;58(5):1021-1036. doi: 10.1021/acs.jcim.7b00398. Epub 2018 Apr 19.

PMID:
29641200
31.

α2A- and α2C-Adrenoceptors as Potential Targets for Dopamine and Dopamine Receptor Ligands.

Sánchez-Soto M, Casadó-Anguera V, Yano H, Bender BJ, Cai NS, Moreno E, Canela EI, Cortés A, Meiler J, Casadó V, Ferré S.

Mol Neurobiol. 2018 Nov;55(11):8438-8454. doi: 10.1007/s12035-018-1004-1. Epub 2018 Mar 18.

PMID:
29552726
32.

Mechanisms of KCNQ1 channel dysfunction in long QT syndrome involving voltage sensor domain mutations.

Huang H, Kuenze G, Smith JA, Taylor KC, Duran AM, Hadziselimovic A, Meiler J, Vanoye CG, George AL Jr, Sanders CR.

Sci Adv. 2018 Mar 7;4(3):eaar2631. doi: 10.1126/sciadv.aar2631. eCollection 2018 Mar.

33.

Integrated Structural Biology for α-Helical Membrane Protein Structure Determination.

Xia Y, Fischer AW, Teixeira P, Weiner B, Meiler J.

Structure. 2018 Apr 3;26(4):657-666.e2. doi: 10.1016/j.str.2018.02.006. Epub 2018 Mar 8.

34.

Comprehensive Analysis of Constraint on the Spatial Distribution of Missense Variants in Human Protein Structures.

Sivley RM, Dou X, Meiler J, Bush WS, Capra JA.

Am J Hum Genet. 2018 Mar 1;102(3):415-426. doi: 10.1016/j.ajhg.2018.01.017. Epub 2018 Feb 15.

35.

Integrating linear optimization with structural modeling to increase HIV neutralization breadth.

Sevy AM, Panda S, Crowe JE Jr, Meiler J, Vorobeychik Y.

PLoS Comput Biol. 2018 Feb 16;14(2):e1005999. doi: 10.1371/journal.pcbi.1005999. eCollection 2018 Feb.

36.

Improved in Vitro Folding of the Y2 G Protein-Coupled Receptor into Bicelles.

Schmidt P, Bender BJ, Kaiser A, Gulati K, Scheidt HA, Hamm HE, Meiler J, Beck-Sickinger AG, Huster D.

Front Mol Biosci. 2018 Jan 17;4:100. doi: 10.3389/fmolb.2017.00100. eCollection 2017.

37.

Three-dimensional spatial analysis of missense variants in RTEL1 identifies pathogenic variants in patients with Familial Interstitial Pneumonia.

Sivley RM, Sheehan JH, Kropski JA, Cogan J, Blackwell TS, Phillips JA, Bush WS, Meiler J, Capra JA.

BMC Bioinformatics. 2018 Jan 23;19(1):18. doi: 10.1186/s12859-018-2010-z.

38.

The molecular basis of subtype selectivity of human kinin G-protein-coupled receptors.

Joedicke L, Mao J, Kuenze G, Reinhart C, Kalavacherla T, Jonker HRA, Richter C, Schwalbe H, Meiler J, Preu J, Michel H, Glaubitz C.

Nat Chem Biol. 2018 Mar;14(3):284-290. doi: 10.1038/nchembio.2551. Epub 2018 Jan 15.

PMID:
29334381
39.

The Marburgvirus-Neutralizing Human Monoclonal Antibody MR191 Targets a Conserved Site to Block Virus Receptor Binding.

King LB, Fusco ML, Flyak AI, Ilinykh PA, Huang K, Gunn B, Kirchdoerfer RN, Hastie KM, Sangha AK, Meiler J, Alter G, Bukreyev A, Crowe JE Jr, Saphire EO.

Cell Host Microbe. 2018 Jan 10;23(1):101-109.e4. doi: 10.1016/j.chom.2017.12.003.

40.

Identification of a ubiquitin-binding interface using Rosetta and DEER.

Tessmer MH, Anderson DM, Pickrum AM, Riegert MO, Moretti R, Meiler J, Feix JB, Frank DW.

Proc Natl Acad Sci U S A. 2018 Jan 16;115(3):525-530. doi: 10.1073/pnas.1716861115. Epub 2018 Jan 2.

41.

Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review.

Fu DY, Meiler J.

J Chem Inf Model. 2018 Feb 26;58(2):225-233. doi: 10.1021/acs.jcim.7b00418. Epub 2018 Jan 18. Review.

PMID:
29286651
42.

PIK3CA C2 Domain Deletions Hyperactivate Phosphoinositide 3-kinase (PI3K), Generate Oncogene Dependence, and Are Exquisitely Sensitive to PI3Kα Inhibitors.

Croessmann S, Sheehan JH, Lee KM, Sliwoski G, He J, Nagy R, Riddle D, Mayer IA, Balko JM, Lanman R, Miller VA, Cantley LC, Meiler J, Arteaga CL.

Clin Cancer Res. 2018 Mar 15;24(6):1426-1435. doi: 10.1158/1078-0432.CCR-17-2141. Epub 2017 Dec 28. Erratum in: Clin Cancer Res. 2019 Feb 15;25(4):1432.

43.

Development of Erasin: a chromone-based STAT3 inhibitor which induces apoptosis in Erlotinib-resistant lung cancer cells.

Lis C, Rubner S, Roatsch M, Berg A, Gilcrest T, Fu D, Nguyen E, Schmidt AM, Krautscheid H, Meiler J, Berg T.

Sci Rep. 2017 Dec 12;7(1):17390. doi: 10.1038/s41598-017-17600-x.

44.

Consensus queries in ligand-based virtual screening experiments.

Berenger F, Vu O, Meiler J.

J Cheminform. 2017 Nov 28;9(1):60. doi: 10.1186/s13321-017-0248-5.

45.

Role of Non-local Interactions between CDR Loops in Binding Affinity of MR78 Antibody to Marburg Virus Glycoprotein.

Sangha AK, Dong J, Williamson L, Hashiguchi T, Saphire EO, Crowe JE Jr, Meiler J.

Structure. 2017 Dec 5;25(12):1820-1828.e2. doi: 10.1016/j.str.2017.10.005. Epub 2017 Nov 16.

46.

Computational design of membrane proteins using RosettaMembrane.

Duran AM, Meiler J.

Protein Sci. 2018 Jan;27(1):341-355. doi: 10.1002/pro.3335. Epub 2017 Nov 15.

47.

Predicting the Functional Impact of KCNQ1 Variants of Unknown Significance.

Li B, Mendenhall JL, Kroncke BM, Taylor KC, Huang H, Smith DK, Vanoye CG, Blume JD, George AL Jr, Sanders CR, Meiler J.

Circ Cardiovasc Genet. 2017 Oct;10(5). pii: e001754. doi: 10.1161/CIRCGENETICS.117.001754.

48.

Finding the needle in the haystack: towards solving the protein-folding problem computationally.

Li B, Fooksa M, Heinze S, Meiler J.

Crit Rev Biochem Mol Biol. 2018 Feb;53(1):1-28. doi: 10.1080/10409238.2017.1380596. Epub 2017 Oct 4. Review.

PMID:
28976219
49.

Web-accessible molecular modeling with Rosetta: The Rosetta Online Server that Includes Everyone (ROSIE).

Moretti R, Lyskov S, Das R, Meiler J, Gray JJ.

Protein Sci. 2018 Jan;27(1):259-268. doi: 10.1002/pro.3313. Epub 2017 Oct 27.

50.

Quantitative Structure-Activity Relationship Modeling of Kinase Selectivity Profiles.

Kothiwale S, Borza C, Pozzi A, Meiler J.

Molecules. 2017 Sep 19;22(9). pii: E1576. doi: 10.3390/molecules22091576.

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