Karl N Kirschner
Zitiert von
Zitiert von
GLYCAM06: a generalizable biomolecular force field. Carbohydrates
KN Kirschner, AB Yongye, SM Tschampel, J González‐Outeiriño, ...
Journal of computational chemistry 29 (4), 622-655, 2008
Solvent interactions determine carbohydrate conformation
KN Kirschner, RJ Woods
Proceedings of the National Academy of Sciences 98 (19), 10541-10545, 2001
Quantum mechanical study of sulfuric acid hydration: atmospheric implications
B Temelso, TE Morrell, RM Shields, MA Allodi, EK Wood, KN Kirschner, ...
The Journal of Physical Chemistry A 116 (9), 2209-2224, 2012
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11· 23S subdomain
A Wolf, KN Kirschner
Journal of molecular modeling 19, 539-549, 2013
A glycam-based force field for simulations of lipopolysaccharide membranes: parametrization and validation
KN Kirschner, RD Lins, A Maass, TA Soares
Journal of chemical theory and computation 8 (11), 4719-4731, 2012
Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O)n, n = 2−5
ME Dunn, TM Evans, KN Kirschner, GC Shields
The Journal of Physical Chemistry A 110 (1), 303-309, 2006
Quantum Mechanical Study of the Nonbonded Forces in Water− Methanol Complexes
KN Kirschner, RJ Woods
The Journal of Physical Chemistry A 105 (16), 4150-4155, 2001
Do Hydroxyl Radical−Water Clusters, OH(H2O)n, n = 1−5, Exist in the Atmosphere?
MA Allodi, ME Dunn, J Livada, KN Kirschner, GC Shields
The Journal of Physical Chemistry A 110 (49), 13283-13289, 2006
Global Search for Minimum Energy (H2O)n Clusters, n = 3−5
MB Day, KN Kirschner, GC Shields
The Journal of Physical Chemistry A 109 (30), 6773-6778, 2005
[{2, 6‐(Me2NCH2) 2C6H3} Sn] 2: An Intramolecularly Coordinated Diorganodistannyne
R Jambor, B Kašná, KN Kirschner, M Schürmann, K Jurkschat
Angewandte Chemie International Edition 47 (9), 1650-1653, 2008
Reconciling solvent effects on rotamer populations in carbohydrates A joint MD and NMR analysis
J Gonzalez-Outeiriño, KN Kirschner, S Thobhani, RJ Woods
Canadian journal of chemistry 84 (4), 569-579, 2006
Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5, 8-diradicals
Pickard, RL Shepherd, AE Gillis, ME Dunn, S Feldgus, KN Kirschner, ...
The Journal of Physical Chemistry A 110 (7), 2517-2526, 2006
Calculating interaction energies using first principle theories: Consideration of basis set superposition error and fragment relaxation
KN Kirschner, JB Sorensen, JP Bowen
Journal of chemical education 84 (7), 1225, 2007
Ramachandran‐type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field
AM Salisburg, AL Deline, KW Lexa, GC Shields, KN Kirschner
Journal of computational chemistry 30 (6), 910-921, 2009
The limitations of certain density functionals in modeling neutral water clusters
GC Shields, KN Kirschner
Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal …, 2008
ACPYPE update for nonuniform 1–4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS
A Bernardi, R Faller, D Reith, KN Kirschner
SoftwareX 10, 100241, 2019
Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO2···(H2O)n (n = 1−2 …
KS Alongi, TS Dibble, GC Shields, KN Kirschner
The Journal of Physical Chemistry A 110 (10), 3686-3691, 2006
Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters
MB Day, KN Kirschner, GC Shields
International journal of quantum chemistry 102 (5), 565-572, 2005
Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum‐mechanical method
MW Jurema, KN Kirschner, GC Shields
Journal of computational chemistry 14 (11), 1326-1332, 1993
NMR structures of thiostrepton derivatives for characterization of the ribosomal binding site
HRA Jonker, S Baumann, A Wolf, S Schoof, F Hiller, KW Schulte, ...
Angewandte Chemie International Edition 14 (50), 3308-3312, 2011
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