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

Por Wolf, Antje, Kirschner, Karl N.
Publicado em 2012

Solvent interactions determine carbohydrate conformation

Por Kirschner, Karl N., Woods, Robert J.
Publicado em 2001

Quantum Mechanical Study of the Nonbonded Forces in Water–Methanol Complexes

Por Kirschner, Karl N., Woods, Robert J.
Publicado em 2001

Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN(241)

Por Bernardi, Austen, Kirschner, Karl N., Faller, Roland
Publicado no PLoS One (2017)

Thermodynamics of the Hydroxyl Radical Addition to Isoprene

Por Allodi, Marco A., Kirschner, Karl N., Shields, George C.
Publicado em 2008

Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO(2)···(H(2)O)(n) (n=1-2) Hydrogen Bonded Com...

Por Alongi, Kristin S., Dibble, Theodore S., Shields, George C., Kirschner, Karl N.
Publicado em 2006

Reconciling solvent effects on rotamer populations in carbohydrates — A joint MD and NMR analysis()

Por Gonzalez-Outeiriño, Jorge, Kirschner, Karl N., Thobhani, Smita, Woods, Robert J.
Publicado no Can J Chem (2006)

Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H(2)O)(n), n=2-5

Por Dunn, Meghan E., Evans, Timothy M., Kirschner, Karl N., Shields, George C.
Publicado em 2006

Efficient and Accurate Characterization of the Bergman Cyclization for Several Enediynes Including an Expanded Substructure of Esperamicin A(1)

Por Sherer, Edward C., Kirschner, Karl N., Pickard, Frank C., Rein, Chantelle, Feldgus, Steven, Shields, George C.
Publicado em 2008

GLYCAM06: A Generalizable Biomolecular Force Field. Carbohydrates

Por KIRSCHNER, KARL N., YONGYE, AUSTIN B., TSCHAMPEL, SARAH M., GONZÁLEZ-OUTEIRIÑO, JORGE, DANIELS, CHARLISA R., FOLEY, B. LACHELE, WOODS, ROBERT J.
Publicado no J Comput Chem (2008)

Computational Design and Experimental Discovery of an Antiestrogenic Peptide Derived from α-Fetoprotein

Por Kirschner, Karl N., Lexa, Katrina W., Salisburg, Amanda M., Alser, Katherine A., Joseph, Leroy, Andersen, Thomas T., Bennett, James A., Jacobson, Herbert I., Shields, George C.
Publicado no J Am Chem Soc (2007)