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Items: 1 to 50 of 313

1.

Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy Detection.

Pei J, Zheng Z, Kim H, Song LF, Walworth S, Merz MR, Merz KM Jr.

J Chem Inf Model. 2019 Jul 22;59(7):3305-3315. doi: 10.1021/acs.jcim.9b00356. Epub 2019 Jul 2.

PMID:
31264420
2.

Using AMBER18 for Relative Free Energy Calculations.

Song LF, Lee TS, Zhu C, York DM, Merz KM Jr.

J Chem Inf Model. 2019 Jul 22;59(7):3128-3135. doi: 10.1021/acs.jcim.9b00105. Epub 2019 Jun 20.

PMID:
31244091
3.

Characterization of the cytotoxicity of selected Chelidonium alkaloids in rat hepatocytes.

Gao L, Schmitz HJ, Merz KH, Schrenk D.

Toxicol Lett. 2019 Sep 1;311:91-97. doi: 10.1016/j.toxlet.2019.04.031. Epub 2019 May 1.

PMID:
31054355
4.

Spectral CT and its specific values in the staging of patients with non-small cell lung cancer: technical possibilities and clinical impact.

Fehrenbach U, Kahn J, Böning G, Feldhaus F, Merz K, Frost N, Maurer MH, Renz D, Hamm B, Streitparth F.

Clin Radiol. 2019 Jun;74(6):456-466. doi: 10.1016/j.crad.2019.02.010. Epub 2019 Mar 21.

PMID:
30905380
5.

Random Forest Refinement of the KECSA2 Knowledge-Based Scoring Function for Protein Decoy Detection.

Pei J, Zheng Z, Merz KM Jr.

J Chem Inf Model. 2019 May 28;59(5):1919-1929. doi: 10.1021/acs.jcim.8b00734. Epub 2019 Feb 20.

PMID:
30726079
6.

DOC2B promotes insulin sensitivity in mice via a novel KLC1-dependent mechanism in skeletal muscle.

Zhang J, Oh E, Merz KE, Aslamy A, Veluthakal R, Salunkhe VA, Ahn M, Tunduguru R, Thurmond DC.

Diabetologia. 2019 May;62(5):845-859. doi: 10.1007/s00125-019-4824-2. Epub 2019 Feb 1.

PMID:
30707251
7.

Trapping intermediates in metal transfer reactions of the CusCBAF export pump of Escherichia coli.

Chacón KN, Perkins J, Mathe Z, Alwan K, Ho EN, Ucisik MN, Merz KM, Blackburn NJ.

Commun Biol. 2018 Nov 14;1:192. doi: 10.1038/s42003-018-0181-9. eCollection 2018.

8.

Simulating the Chelate Effect.

Sengupta A, Seitz A, Merz KM Jr.

J Am Chem Soc. 2018 Nov 14;140(45):15166-15169. doi: 10.1021/jacs.8b09371. Epub 2018 Nov 6.

PMID:
30381949
9.

Controlled usage of H/D exchange to circumvent concomitant polymorphs of ROY.

Falk J, Hofmann D, Merz K.

IUCrJ. 2018 Jul 27;5(Pt 5):569-573. doi: 10.1107/S2052252518009995. eCollection 2018 Sep 1.

10.

Generation of Pairwise Potentials Using Multidimensional Data Mining.

Zheng Z, Pei J, Bansal N, Liu H, Song LF, Merz KM Jr.

J Chem Theory Comput. 2018 Oct 9;14(10):5045-5067. doi: 10.1021/acs.jctc.8b00516. Epub 2018 Sep 25.

PMID:
30183299
11.

Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.

Song LF, Bansal N, Zheng Z, Merz KM Jr.

J Comput Aided Mol Des. 2018 Oct;32(10):1013-1026. doi: 10.1007/s10822-018-0153-7. Epub 2018 Aug 24.

PMID:
30143917
12.

Investing in the Future.

Merz KM Jr.

J Chem Inf Model. 2018 Jun 25;58(6):1153. doi: 10.1021/acs.jcim.8b00360. No abstract available.

PMID:
29936849
13.

The Role of the Active Site Flap in Streptavidin/Biotin Complex Formation.

Bansal N, Zheng Z, Song LF, Pei J, Merz KM Jr.

J Am Chem Soc. 2018 Apr 25;140(16):5434-5446. doi: 10.1021/jacs.8b00743. Epub 2018 Apr 12.

PMID:
29607642
14.

Quantum Crystallography: Current Developments and Future Perspectives.

Genoni A, Bučinský L, Claiser N, Contreras-García J, Dittrich B, Dominiak PM, Espinosa E, Gatti C, Giannozzi P, Gillet JM, Jayatilaka D, Macchi P, Madsen AØ, Massa L, Matta CF, Merz KM Jr, Nakashima PNH, Ott H, Ryde U, Schwarz K, Sierka M, Grabowsky S.

Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13.

PMID:
29488652
15.

Free-Energy-Based Protein Design: Re-Engineering Cellular Retinoic Acid Binding Protein II Assisted by the Moveable-Type Approach.

Zhong HA, Santos EM, Vasileiou C, Zheng Z, Geiger JH, Borhan B, Merz KM Jr.

J Am Chem Soc. 2018 Mar 14;140(10):3483-3486. doi: 10.1021/jacs.7b10368. Epub 2018 Feb 28.

PMID:
29480012
16.

Extended Zinc AMBER Force Field (EZAFF).

Yu Z, Li P, Merz KM Jr.

J Chem Theory Comput. 2018 Jan 9;14(1):242-254. doi: 10.1021/acs.jctc.7b00773. Epub 2017 Dec 7.

PMID:
29149560
17.

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.

Burns LA, Faver JC, Zheng Z, Marshall MS, Smith DGA, Vanommeslaeghe K, MacKerell AD Jr, Merz KM Jr, Sherrill CD.

J Chem Phys. 2017 Oct 28;147(16):161727. doi: 10.1063/1.5001028.

18.

Simultaneous EEG-PET-fMRI measurements in disorders of consciousness: an exploratory study on diagnosis and prognosis.

Golkowski D, Merz K, Mlynarcik C, Kiel T, Schorr B, Lopez-Rolon A, Lukas M, Jordan D, Bender A, Ilg R.

J Neurol. 2017 Sep;264(9):1986-1995. doi: 10.1007/s00415-017-8591-z. Epub 2017 Aug 17.

PMID:
28819796
19.

Mechanism of Formation of the Nonstandard Product in the Prenyltransferase Reaction of the G115T Mutant of FtmPT1: A Case of Reaction Dynamics Calling the Shots?

Pan LL, Song LF, Miao Y, Yang Y, Merz KM Jr.

Biochemistry. 2017 Jun 20;56(24):2995-3007. doi: 10.1021/acs.biochem.7b00248. Epub 2017 Jun 9.

PMID:
28570807
20.

Identification of a Water-Soluble Indirubin Derivative as Potent Inhibitor of Insulin-like Growth Factor 1 Receptor through Structural Modification of the Parent Natural Molecule.

Cheng X, Merz KH, Vatter S, Zeller J, Muehlbeyer S, Thommet A, Christ J, Wölfl S, Eisenbrand G.

J Med Chem. 2017 Jun 22;60(12):4949-4962. doi: 10.1021/acs.jmedchem.7b00324. Epub 2017 Jun 6.

PMID:
28557430
21.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

ACS Med Chem Lett. 2017 Feb 28;8(4):379-382. doi: 10.1021/acsmedchemlett.7b00056. eCollection 2017 Apr 13. No abstract available.

22.

Using Ligand-Induced Protein Chemical Shift Perturbations To Determine Protein-Ligand Structures.

Yu Z, Li P, Merz KM Jr.

Biochemistry. 2017 May 9;56(18):2349-2362. doi: 10.1021/acs.biochem.7b00170. Epub 2017 Apr 27.

PMID:
28406291
23.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

ACS Cent Sci. 2017 Mar 22;3(3):143-147. doi: 10.1021/acscentsci.7b00069. Epub 2017 Feb 28. No abstract available.

24.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

J Med Chem. 2017 Mar 23;60(6):2165-2168. doi: 10.1021/acs.jmedchem.7b00229. Epub 2017 Feb 28. No abstract available.

PMID:
28244745
25.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

J Chem Inf Model. 2017 Mar 27;57(3):387-390. doi: 10.1021/acs.jcim.7b00105. Epub 2017 Feb 28. No abstract available.

PMID:
28244743
26.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

Biochemistry. 2017 Mar 14;56(10):1363-1366. doi: 10.1021/acs.biochem.7b00110. Epub 2017 Feb 28. No abstract available.

PMID:
28244742
27.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

ACS Chem Neurosci. 2017 Mar 15;8(3):420-423. doi: 10.1021/acschemneuro.7b00064. Epub 2017 Feb 28. No abstract available.

PMID:
28244737
28.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

ACS Chem Biol. 2017 Mar 17;12(3):575-578. doi: 10.1021/acschembio.7b00119. Epub 2017 Feb 28. No abstract available.

PMID:
28244728
29.

The Ecstasy and Agony of Assay Interference Compounds.

Aldrich C, Bertozzi C, Georg GI, Kiessling L, Lindsley C, Liotta D, Merz KM Jr, Schepartz A, Wang S.

ACS Infect Dis. 2017 Apr 14;3(4):259-262. doi: 10.1021/acsinfecdis.7b00023. Epub 2017 Feb 28. No abstract available.

PMID:
28244723
30.

Metal Ion Modeling Using Classical Mechanics.

Li P, Merz KM Jr.

Chem Rev. 2017 Feb 8;117(3):1564-1686. doi: 10.1021/acs.chemrev.6b00440. Epub 2017 Jan 3. Review.

31.

The Role of Indirubins in Inflammation and Associated Tumorigenesis.

Cheng X, Merz KH.

Adv Exp Med Biol. 2016;929:269-290. Review.

PMID:
27771929
32.

On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge.

Bansal N, Zheng Z, Cerutti DS, Merz KM.

J Comput Aided Mol Des. 2017 Jan;31(1):47-60. doi: 10.1007/s10822-016-9980-6. Epub 2016 Oct 3.

PMID:
27699553
33.

Incorporation of side chain flexibility into protein binding pockets using MTflex.

Bansal N, Zheng Z, Merz KM Jr.

Bioorg Med Chem. 2016 Oct 15;24(20):4978-4987. doi: 10.1016/j.bmc.2016.08.030. Epub 2016 Aug 23.

PMID:
27601371
34.

Crystal structure of glycidamide: the mutagenic and genotoxic metabolite of acryl-amide.

Hemgesberg MN, Bonck T, Merz KH, Sun Y, Schrenk D.

Acta Crystallogr E Crystallogr Commun. 2016 Jul 22;72(Pt 8):1179-82. doi: 10.1107/S2056989016010859. eCollection 2016 Aug 1.

35.

The Role of Molecular Dynamics Potential of Mean Force Calculations in the Investigation of Enzyme Catalysis.

Yang Y, Pan L, Lightstone FC, Merz KM Jr.

Methods Enzymol. 2016;577:1-29. doi: 10.1016/bs.mie.2016.05.040. Epub 2016 Jun 28.

PMID:
27498632
36.

Intermolecular Interactions of a Chiral Amine Borane Adduct Revealed by VCD Spectroscopy.

Osowski T, Golbek J, Merz K, Merten C.

J Phys Chem A. 2016 Jun 23;120(24):4108-15. doi: 10.1021/acs.jpca.6b03955. Epub 2016 Jun 14.

PMID:
27253203
37.

Interim relative potency factors for the toxicological risk assessment of pyrrolizidine alkaloids in food and herbal medicines.

Merz KH, Schrenk D.

Toxicol Lett. 2016 Nov 30;263:44-57. doi: 10.1016/j.toxlet.2016.05.002. Epub 2016 May 6. Review.

PMID:
27157086
38.

MCPB.py: A Python Based Metal Center Parameter Builder.

Li P, Merz KM Jr.

J Chem Inf Model. 2016 Apr 25;56(4):599-604. doi: 10.1021/acs.jcim.5b00674. Epub 2016 Mar 23.

PMID:
26913476
39.

Methylisoindigo preferentially kills cancer stem cells by interfering cell metabolism via inhibition of LKB1 and activation of AMPK in PDACs.

Cheng X, Kim JY, Ghafoory S, Duvaci T, Rafiee R, Theobald J, Alborzinia H, Holenya P, Fredebohm J, Merz KH, Mehrabi A, Hafezi M, Saffari A, Eisenbrand G, Hoheisel JD, Wölfl S.

Mol Oncol. 2016 Jun;10(6):806-24. doi: 10.1016/j.molonc.2016.01.008. Epub 2016 Feb 4.

40.

Controlled Flexible Coordination in Tripodal Iron(II) Phosphane Complexes: Effects on Reactivity.

Petuker A, Merz K, Merten C, Apfel UP.

Inorg Chem. 2016 Feb 1;55(3):1183-91. doi: 10.1021/acs.inorgchem.5b02361. Epub 2016 Jan 11.

PMID:
26751622
41.

Metal Ion Capture Mechanism of a Copper Metallochaperone.

Chakravorty DK, Li P, Tran TT, Bayse CA, Merz KM Jr.

Biochemistry. 2016 Jan 26;55(3):501-9. doi: 10.1021/acs.biochem.5b01217. Epub 2016 Jan 12.

PMID:
26690586
42.

Bimetallic nickel complexes for selective CO2 carbon capture and sequestration.

Möller F, Merz K, Herrmann C, Apfel UP.

Dalton Trans. 2016 Jan 21;45(3):904-7. doi: 10.1039/c5dt04267d.

PMID:
26666316
43.

Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method.

Pan LL, Zheng Z, Wang T, Merz KM Jr.

J Chem Theory Comput. 2015 Dec 8;11(12):5853-64. doi: 10.1021/acs.jctc.5b00930. Epub 2015 Nov 24.

PMID:
26605406
44.

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model.

Li P, Song LF, Merz KM Jr.

J Chem Theory Comput. 2015 Apr 14;11(4):1645-57. doi: 10.1021/ct500918t. Epub 2015 Mar 13.

PMID:
26574374
45.

Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units.

Miao Y, Merz KM Jr.

J Chem Theory Comput. 2015 Apr 14;11(4):1449-62. doi: 10.1021/ct500984t. Epub 2015 Mar 9.

PMID:
26574356
46.

Implementation of Protocols To Enable Doctoral Training in Physical and Computational Chemistry of a Blind Graduate Student.

Minkara MS, Weaver MN, Gorske J, Bowers CR, Merz KM Jr.

J Chem Educ. 2015 Aug 11;92(8):1280-1283.

47.

Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis.

Preiss UP, Zaitsau DH, Beichel W, Himmel D, Higelin A, Merz K, Caesar N, Verevkin SP.

Chemphyschem. 2015 Sep 14;16(13):2890-2898. doi: 10.1002/cphc.201500249. Epub 2015 Jul 28.

PMID:
26220667
48.

Introducing the Review Manuscript Type.

Merz KM Jr.

J Chem Inf Model. 2015 Jul 27;55(7):1291. doi: 10.1021/acs.jcim.5b00406. Epub 2015 Jul 7. No abstract available.

PMID:
26151811
49.

Behavior of Supported Palladium Oxide Nanoparticles under Reaction Conditions, Studied with near Ambient Pressure XPS.

Jürgensen A, Heutz N, Raschke H, Merz K, Hergenröder R.

Anal Chem. 2015 Aug 4;87(15):7848-56. doi: 10.1021/acs.analchem.5b01531. Epub 2015 Jul 15.

PMID:
26144222
50.

Thiosemicarbazones as Aedes aegypti larvicidal.

da Silva JB, Navarro DM, da Silva AG, Santos GK, Dutra KA, Moreira DR, Ramos MN, Espíndola JW, de Oliveira AD, Brondani DJ, Leite AC, Hernandes MZ, Pereira VR, da Rocha LF, de Castro MC, de Oliveira BC, Lan Q, Merz KM Jr.

Eur J Med Chem. 2015 Jul 15;100:162-75. doi: 10.1016/j.ejmech.2015.04.061. Epub 2015 May 28.

PMID:
26087027

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