Karl N Kirschner

Karl N Kirschner

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Karl N Kirschner

Karl N Kirschner

Publications by authors named "Karl N Kirschner"

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26Publications

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Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.

J Chem Theory Comput 2019 Jun 9;15(6):3854-3867. Epub 2019 May 9.

Laboratory of Computational Biology, National Heart, Lung, and Blood Institute , National Institutes of Health , Bethesda , Maryland 20892 , United States.

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http://dx.doi.org/10.1021/acs.jctc.9b00016DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6602074PMC
June 2019

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

PLoS One 2017 30;12(11):e0187994. Epub 2017 Nov 30.

Department of Chemical Engineering, University of California-Davis, Davis, California, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0187994PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5708630PMC
December 2017

Visualizing potential energy curves and conformations on ultra high-resolution display walls.

J Mol Graph Model 2015 Nov 21;62:174-180. Epub 2015 Sep 21.

Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 54757 Sankt Augustin, Germany.

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http://dx.doi.org/10.1016/j.jmgm.2015.09.014DOI Listing
November 2015

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

J Comput Aided Mol Des 2014 Dec 4;28(12):1205-15. Epub 2014 Oct 4.

Department Bioinformatics, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, 53754, Sankt Augustin, Germany.

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http://link.springer.com/10.1007/s10822-014-9797-0
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http://dx.doi.org/10.1007/s10822-014-9797-0DOI Listing
December 2014

Wolf2Pack--portal based atomistic force-field development.

J Chem Inf Model 2013 Apr 21;53(4):802-8. Epub 2013 Mar 21.

Department of Simulation Engineering, Fraunhofer Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, 53754 Sankt Augustin, Germany.

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http://dx.doi.org/10.1021/ci300290gDOI Listing
April 2013

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

J Mol Model 2013 Feb 8;19(2):539-49. Epub 2012 Sep 8.

Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), Department Bioinformatics, Schloss Birlinghoven, 53754, Sankt Augustin, Germany.

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http://dx.doi.org/10.1007/s00894-012-1563-4DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3592554PMC
February 2013

Influence of thiostrepton binding on the ribosomal GTPase associated region characterized by molecular dynamics simulation.

Bioorg Med Chem 2012 Dec 22;20(24):7194-205. Epub 2012 Sep 22.

Department of Bioinformatics, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, 53754 Sankt Augustin, Germany.

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http://dx.doi.org/10.1016/j.bmc.2012.09.025DOI Listing
December 2012

A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation.

J Chem Theory Comput 2012 Nov 6;8(11):4719-31. Epub 2012 Sep 6.

Department of Fundamental Chemistry, Federal University of Pernambuco, Cidade Universitária, Recife, PE 50740-560 Brazil.

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http://dx.doi.org/10.1021/ct300534jDOI Listing
November 2012

Quantum mechanical study of sulfuric acid hydration: atmospheric implications.

J Phys Chem A 2012 Mar 22;116(9):2209-24. Epub 2012 Feb 22.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, Pennsylvania 17837, United States.

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http://dx.doi.org/10.1021/jp2119026DOI Listing
March 2012

NMR structures of thiostrepton derivatives for characterization of the ribosomal binding site.

Angew Chem Int Ed Engl 2011 Mar 1;50(14):3308-12. Epub 2011 Mar 1.

Johann Wolfgang Goethe-Universität, Institute for Organic Chemistry and Chemical Biology, Center for Biomolecular Magnetic Resonance (BMRZ), Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany.

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http://doi.wiley.com/10.1002/anie.201003582
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http://dx.doi.org/10.1002/anie.201003582DOI Listing
March 2011

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

J Comput Chem 2009 Apr;30(6):910-21

Chemistry Department, Center for Molecular Design, Hamilton College Clinton, New York 13323, USA.

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http://dx.doi.org/10.1002/jcc.21099DOI Listing
April 2009

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

J Pept Sci 2009 Apr;15(4):319-25

Laboratory for Cancer Control, Albany Medical College, Albany, NY 12208, USA.

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http://dx.doi.org/10.1002/psc.1119DOI Listing
April 2009

Thermodynamics of the hydroxyl radical addition to isoprene.

J Phys Chem A 2008 Jul 4;112(30):7064-71. Epub 2008 Jul 4.

Department of Chemistry, Center for Molecular Design, Hamilton College, 198 College Hill Road, Clinton, NY 13323, USA.

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http://dx.doi.org/10.1021/jp801869cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2488963PMC
July 2008

Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions.

J Phys Chem A 2008 May 18;112(19):4490-5. Epub 2008 Apr 18.

Hamilton College, Department of Chemistry, Center for Molecular Design, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp800229kDOI Listing
May 2008

GLYCAM06: a generalizable biomolecular force field. Carbohydrates.

J Comput Chem 2008 Mar;29(4):622-55

Complex Carbohydrate Research Center, University of Georgia, 315 Riverbend Road, Athens, Georgia 30602, USA.

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http://dx.doi.org/10.1002/jcc.20820DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4423547PMC
March 2008

[{2,6-(Me2NCH2)2C6H3}Sn]2: an intramolecularly coordinated diorganodistannyne.

Angew Chem Int Ed Engl 2008 ;47(9):1650-3

Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Czech Republic.

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http://dx.doi.org/10.1002/anie.200704635DOI Listing
March 2008

Binding free energy calculation for duocarmycin/DNA complex based on the QPLD-derived partial charge model.

Bioorg Med Chem Lett 2008 Jan 28;18(2):542-5. Epub 2007 Nov 28.

Center for Drug Discovery, Department of Chemistry and Biochemistry, The University of North Carolina at Greensboro, Greensboro, NC 27402, USA.

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http://linkinghub.elsevier.com/retrieve/pii/S0960894X0701402
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http://dx.doi.org/10.1016/j.bmcl.2007.11.090DOI Listing
January 2008

Computational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoprotein.

J Am Chem Soc 2007 May 19;129(19):6263-8. Epub 2007 Apr 19.

Hamilton College, Department of Chemistry, Center for Molecular Design, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/ja070202wDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4272344PMC
May 2007

In search of CS2(H2O)(n=1-4) clusters.

J Chem Phys 2007 Apr;126(15):154320

Department of Chemistry, Hamilton College, Clinton, NY 13323, USA.

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http://dx.doi.org/10.1063/1.2436878DOI Listing
April 2007

Do hydroxyl radical-water clusters, OH(H2O)n, n = 1-5, exist in the atmosphere?

J Phys Chem A 2006 Dec;110(49):13283-9

Department of Chemistry, Hamilton College, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp064468lDOI Listing
December 2006

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

Can J Chem 2006 Apr;84(4):569-579

Complex Carbohydrate Research Center, University of Georgia, 315 Riverbend Road, Athens, GA 30602, USA.

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http://dx.doi.org/10.1139/v06-036DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4276422PMC
April 2006

Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5.

J Phys Chem A 2006 Jan;110(1):303-9

Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp054958yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2548414PMC
January 2006

Global search for minimum energy (H2O)n clusters, n = 3-5.

J Phys Chem A 2005 Aug;109(30):6773-8

Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp0513317DOI Listing
August 2005