Works by Kirschner, Karl

Results: 21

The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries.

Published in:

Soft Materials, 2020, v. 18, n. 2/3, p. 200, doi. 10.1080/1539445X.2020.1714656

By:

Kirschner, Karl N.;
Reith, Dirk;
Heiden, Wolfgang

Publication type:

Article

NMR-Strukturen von Thiostrepton-Derivaten zur Charakterisierung der ribosomalen Bindetasche.

Published in:

Angewandte Chemie, 2011, v. 123, n. 14, p. 3366, doi. 10.1002/ange.201003582

By:

Jonker, Hendrik R. A.;
Baumann, Sascha;
Wolf, Antje;
Schoof, Sebastian;
Hiller, Fabian;
Schulte, Kathrin W.;
Kirschner, Karl N.;
Schwalbe, Harald;
Arndt, Hans-Dieter

Publication type:

Article

[{2,6-(Me2NCH2)2C6H3}Sn]2: An Intramolecularly Coordinated Diorganodistannyne.

Published in:

Angewandte Chemie International Edition, 2008, v. 47, n. 9, p. 1650, doi. 10.1002/anie.200704635

By:

Jambor, Roman;
Kašná, Blanka;
Kirschner, Karl N.;
Schürmann, Markus;
Jurkschat, Klaus

Publication type:

Article

GLYCAM06: A generalizable biomolecular force field. Carbohydrates.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 622, doi. 10.1002/jcc.20820

By:

Kirschner, Karl N.;
Yongye, Austin B.;
Tschampel, Sarah M.;
González-Outeiriño, Jorge;
Daniels, Charlisa R.;
Foley, B. Lachele;
Woods, Robert J.

Publication type:

Article

Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1326, doi. 10.1002/jcc.540141109

By:

Jurema, Marcus W.;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article

Antiestrogenic and anticancer activities of peptides derived from the active site of alpha-fetoprotein.

Published in:

Journal of Peptide Science, 2009, v. 15, n. 4, p. 319, doi. 10.1002/psc.1119

By:

Joseph, Leroy C.;
Bennett, James A.;
Kirschner, Karl N.;
Shields, George C.;
Hughes, John;
Lostritto, Nicole;
Jacobson, Herbert I.;
Andersen, Thomas T.

Publication type:

Article

Relative electronic and free energies of octane's unique conformations.

Published in:

Molecular Physics, 2017, v. 115, n. 9-12, p. 1155, doi. 10.1080/00268976.2016.1262076

By:

Kirschner, Karl N.;
Heiden, Wolfgang;
Reith, Dirk

Publication type:

Article

Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 539, doi. 10.1007/s00894-012-1563-4

By:

Wolf, Antje;
Kirschner, Karl

Publication type:

Article

Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN241.

Published in:

PLoS ONE, 2017, v. 12, n. 11, p. 1, doi. 10.1371/journal.pone.0187994

By:

Bernardi, Austen;
Kirschner, Karl N.;
Faller, Roland

Publication type:

Article

Multi-objective optimisation on the basis of random models for ethylene oxide.

Published in:

Molecular Simulation, 2010, v. 36, n. 15, p. 1208, doi. 10.1080/08927020903483312

By:

Maass, Astrid;
Nikitina, Lialia;
Clees, Tanja;
Kirschner, Karl N.;
Reith, Dirk

Publication type:

Article

Atomistic simulations of isotactic and atactic poly(methyl methacrylate) melts: exploring the backbone conformational space.

Published in:

Molecular Simulation, 2010, v. 36, n. 15, p. 1253, doi. 10.1080/08927020903536374

By:

Kirschner, Karl N.;
Heikamp, Kathrin;
Reith, Dirk

Publication type:

Article

Reconciling solvent effects on rotamer populations in carbohydrates A joint MD and NMR analysis.

Published in:

Canadian Journal of Chemistry, 2006, v. 84, n. 4, p. 569, doi. 10.1139/v06-036

By:

Gonzalez-Outeiriño, Jorge;
Kirschner, Karl N.;
Thobhani, Smita;
Woods, Robert J.

Publication type:

Article

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 910, doi. 10.1002/jcc.21099

By:

SALISBURG, AMANDA M.;
DELINE, ASHLEY L.;
LEXA, KATRINA W.;
SHIELDS, GEORGE C.;
KIRSCHNER, KARL N.

Publication type:

Article

Structure-activity relationships of thiostrepton derivatives: implications for rational drug design.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 12, p. 1205, doi. 10.1007/s10822-014-9797-0

By:

Wolf, Antje;
Schoof, Sebastian;
Baumann, Sascha;
Arndt, Hans-Dieter;
Kirschner, Karl

Publication type:

Article

Quantum-Mechanical investigation of large water clusters.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, p. 349, doi. 10.1002/qua.560520835

By:

Kirschner, Karl N.;
Shields, George C.

Publication type:

Article

Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations.

Published in:

European Physical Journal: Special Topics, 2016, v. 225, n. 8/9, p. 1391, doi. 10.1140/epjst/e2016-60112-7

By:

Elfgen, Roman;
Hülsmann, Marco;
Krämer, Andreas;
Köddermann, Thorsten;
Kirschner, Karl N.;
Reith, Dirk

Publication type:

Article

Mebendazole Mediates Proteasomal Degradation of GLI Transcription Factors in Acute Myeloid Leukemia.

Published in:

International Journal of Molecular Sciences, 2021, v. 22, n. 19, p. 10670, doi. 10.3390/ijms221910670

By:

Freisleben, Fabian;
Modemann, Franziska;
Muschhammer, Jana;
Stamm, Hauke;
Brauneck, Franziska;
Krispien, Alexander;
Bokemeyer, Carsten;
Kirschner, Karl N.;
Wellbrock, Jasmin;
Fiedler, Walter

Publication type:

Article

The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3001, doi. 10.1002/qua.21449

By:

Lexa, Katrina W.;
Alser, Katherine A.;
Salisburg, Amanda M.;
Ellens, Damien J.;
Hernandez, Lorena;
Bono, Sam J.;
Michael, Heather C.;
Derby, Jennifer R.;
Skiba, Jaime G.;
Feldgus, Steven;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article

CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3122, doi. 10.1002/qua.21105

By:

Pickard, Frank C.;
Griffith, Daniel R.;
Ferrara, Skylar J.;
Liptak, Matthew D.;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article

Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 565, doi. 10.1002/qua.20371

By:

Day, Mary Beth;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article

NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site.

Published in:

Angewandte Chemie International Edition, 2011, v. 50, n. 14, p. 3308, doi. 10.1002/anie.201003582

By:

Jonker, Hendrik R. A.;
Baumann, Sascha;
Wolf, Antje;
Schoof, Sebastian;
Hiller, Fabian;
Schulte, Kathrin W.;
Kirschner, Karl N.;
Schwalbe, Harald;
Arndt, Hans-Dieter

Publication type:

Article

Works by Kirschner, Karl

The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries.

NMR-Strukturen von Thiostrepton-Derivaten zur Charakterisierung der ribosomalen Bindetasche.

[{2,6-(Me<sub>2</sub>NCH<sub>2</sub>)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>}Sn]<sub>2</sub>: An Intramolecularly Coordinated Diorganodistannyne.

GLYCAM06: A generalizable biomolecular force field. Carbohydrates.

Modeling of magic water clusters (H<sub>2</sub>O)<sub>20</sub> and (H<sub>2</sub>O)<sub>21</sub>H<sup>+</sup> with the PM3 quantum-mechanical method.

Antiestrogenic and anticancer activities of peptides derived from the active site of alpha-fetoprotein.

Relative electronic and free energies of octane's unique conformations.

Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain.

Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN<sub>241</sub>.

Multi-objective optimisation on the basis of random models for ethylene oxide.

Atomistic simulations of isotactic and atactic poly(methyl methacrylate) melts: exploring the backbone conformational space.

Reconciling solvent effects on rotamer populations in carbohydrates A joint MD and NMR analysis.

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field.

Structure-activity relationships of thiostrepton derivatives: implications for rational drug design.

Quantum-Mechanical investigation of large water clusters.

Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations.

Mebendazole Mediates Proteasomal Degradation of GLI Transcription Factors in Acute Myeloid Leukemia.

The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor.

CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions.

Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters.

NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site.