| 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 | 2226 | 2008 |
| Solvent interactions determine carbohydrate conformation KN Kirschner, RJ Woods Proceedings of the National Academy of Sciences 98 (19), 10541-10545, 2001 | 576 | 2001 |
| 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 | 127 | 2012 |
| 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 | 124 | 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 | 123 | 2013 |
| 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 | 122 | 2001 |
| 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 | 120 | 2006 |
| 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 | 116 | 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 | 108 | 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 | 100 | 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 | 66 | 2006 |
| 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 | 61 | 2019 |
| 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 | 59 | 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 | 53 | 2007 |
| Selective targeting of NAMPT by KPT-9274 in acute myeloid leukemia SR Mitchell, K Larkin, NR Grieselhuber, TH Lai, M Cannon, S Orwick, ... Blood advances 3 (3), 242-255, 2019 | 52 | 2019 |
| 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 | 52 | 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 | 49 | 2008 |
| 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 | 48 | 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 | 46 | 2005 |
| 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 | 44 | 2011 |
Dirk ReithProfessor, Bonn-Rhein-Sieg University of Applied Sciences, Computational Science and EngineeringVerified email at h-brs.de
