Langner KM - Search Results

1

Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase.

Chudyk EI, Dyguda-Kazimierowicz E, Langner KM, Sokalski WA, Lodola A, Mor M, Sirirak J, Mulholland AJ. Chudyk EI, et al. Among authors: langner km. J Phys Chem B. 2013 Jun 6;117(22):6656-66. doi: 10.1021/jp401834v. Epub 2013 May 28. J Phys Chem B. 2013. PMID: 23654226

2

Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.

Langner KM, Kedzierski P, Sokalski WA, Leszczynski J. Langner KM, et al. J Phys Chem B. 2006 May 18;110(19):9720-7. doi: 10.1021/jp056836b. J Phys Chem B. 2006. PMID: 16686524

3

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.

Beker W, Langner KM, Dyguda-Kazimierowicz E, Feliks M, Sokalski WA. Beker W, et al. Among authors: langner km. J Comput Chem. 2013 Aug 5;34(21):1797-9. doi: 10.1002/jcc.23326. Epub 2013 May 21. J Comput Chem. 2013. PMID: 23696072

4

Intriguing relations of interaction energy components in stacked nucleic acids.

Langner KM, Sokalski WA, Leszczynski J. Langner KM, et al. J Chem Phys. 2007 Sep 21;127(11):111102. doi: 10.1063/1.2786983. J Chem Phys. 2007. PMID: 17887817

5

The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State.

Langner KM, Janowski T, Góra RW, Dziekoński P, Sokalski WA, Pulay P. Langner KM, et al. J Chem Theory Comput. 2011 Aug 9;7(8):2600-9. doi: 10.1021/ct200121f. Epub 2011 Jul 1. J Chem Theory Comput. 2011. PMID: 26606633

6

A combined systems and structural modeling approach repositions antibiotics for Mycoplasma genitalium.

Kazakiewicz D, Karr JR, Langner KM, Plewczynski D. Kazakiewicz D, et al. Among authors: langner km. Comput Biol Chem. 2015 Dec;59 Pt B:91-7. doi: 10.1016/j.compbiolchem.2015.07.007. Epub 2015 Jul 30. Comput Biol Chem. 2015. PMID: 26271684

7

cclib: a library for package-independent computational chemistry algorithms.

O'Boyle NM, Tenderholt AL, Langner KM. O'Boyle NM, et al. Among authors: langner km. J Comput Chem. 2008 Apr 15;29(5):839-45. doi: 10.1002/jcc.20823. J Comput Chem. 2008. PMID: 17849392

8

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.

O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley JC, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, Lowe DM, Pansanel J, Pavlov D, Spjuth O, Steinbeck C, Tenderholt AL, Theisen KJ, Murray-Rust P. O'Boyle NM, et al. Among authors: langner km. J Cheminform. 2011 Oct 14;3(1):37. doi: 10.1186/1758-2946-3-37. J Cheminform. 2011. PMID: 21999342 Free PMC article.

9

Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography.

Zheng H, Langner KM, Shields GP, Hou J, Kowiel M, Allen FH, Murshudov G, Minor W. Zheng H, et al. Among authors: langner km. Acta Crystallogr D Struct Biol. 2017 Apr 1;73(Pt 4):316-325. doi: 10.1107/S2059798317000584. Epub 2017 Mar 31. Acta Crystallogr D Struct Biol. 2017. PMID: 28375143 Free PMC article.

10

A public database of macromolecular diffraction experiments.

Grabowski M, Langner KM, Cymborowski M, Porebski PJ, Sroka P, Zheng H, Cooper DR, Zimmerman MD, Elsliger MA, Burley SK, Minor W. Grabowski M, et al. Among authors: langner km. Acta Crystallogr D Struct Biol. 2016 Nov 1;72(Pt 11):1181-1193. doi: 10.1107/S2059798316014716. Epub 2016 Oct 28. Acta Crystallogr D Struct Biol. 2016. PMID: 27841751 Free PMC article.

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