Fraunhofer-Gesellschaft

Publica

Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.
2016Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride
Elfgen, R.; Hülsmann, M.; Krämer, A.; Köddermann, T.; Kirschner, K.N.; Reith, D.
Zeitschriftenaufsatz
2013Principal component and clustering analysis on molecular dynamics data of the ribosomal L11 center dot 23S subdomain
Wolf, A.; Kirschner, K.N.
Zeitschriftenaufsatz
2013Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach
Temelso, B.; Köddermann, T.; Kirschner, K.N.; Klein, K.; Shields, G.C.
Zeitschriftenaufsatz
2012A glycam-based force field for simulations of lipopolysaccharide membranes: Parametrization and validation
Kirschner, K.N.; Lins, R.D.; Maass, A.; Soares, T.A.
Zeitschriftenaufsatz
2012Influence of thiostrepton binding on the ribosomal GTPase associated region characterized by molecular dynamics simulation
Wolf, A.; Baumann, S.; Arndt, H.D.; Kirschner, K.N.
Zeitschriftenaufsatz
2012Quantum mechanical study of sulfuric acid hydration: Atmospheric implications
Temelso, B.; Morrell, T.E.; Shields, R.M.; Allodi, M.A.; Wood, E.K.; Kirschner, K.N.; Castonguay, T.C.; Archer, K.A.; Shields, G.C.
Zeitschriftenaufsatz
2011Liquid-liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics
Köddermann, T.; Kirschner, K.N.; Vrabec, J.; Hülsmann, M.; Reith, D.
Zeitschriftenaufsatz
2011Mathematics meets chemistry - workflow-guided evolving software for molecular modelling
Reith, D.; Kirschner, K.N.
Zeitschriftenaufsatz
2011A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models
Reith, D.; Kirschner, K.N.
Zeitschriftenaufsatz
2011NMR structures of thiostrepton derivatives for characterization of the ribosomal binding site
Jonker, H.R.A.; Baumann, S.; Wolf, A.; Schoof, S.; Hiller, F.; Schulte, K.W.; Kirschner, K.N.; Schwalbe, H.; Arndt, H.-D.
Zeitschriftenaufsatz
2010Atomistic simulations of isotactic poly(methyl methacrylate) melts: Exploring the backbone conformation
Kirschner, K.N.; Heikamp, K.; Reith, D.
Konferenzbeitrag
2010Multi-objective optimisation on the basis of random models for ethylene oxide
Maaß, A.; Nikitina, L.; Clees, T.; Kirschner, K.N.; Reith, D.
Zeitschriftenaufsatz, Konferenzbeitrag
2010Reliable pathways toward multiscale modelling
Kirschner, K.N.; Arnold, A.; Maaß, A.
Zeitschriftenaufsatz
2009Antiestrogenic and anticancer activities of peptides derived from the active site of alpha-fetoprotein
Joseph, L.C.; Bennett, J.A.; Kirschner, K.N.; Shields, G.C.; Hughes, J.; Lostritto, N.; Jacobson, H.I.; Andersen, T.T.
Zeitschriftenaufsatz
2008[{2,6-(Me2NCH2)2C6H3}Sn]2: An intramolecularly coordinated diorganodistannyne
Jambor, R.; Kasná, B.; Kirschner, K.N.; Schürmann, M.; Jurkschat, K.
Zeitschriftenaufsatz
2008Efficient and Accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1
Sherer, E.C.; Kirschner, K.N.; Pickard, F.C.; Rein, C.; Feldgus, S.; Shields, G.C.
Zeitschriftenaufsatz
2008GLYCAM06
Kirschner, K.N.; Yongye, A.B.; Tschampel, S.M.; González-Outeiriño, J.; Daniels, C.R.; Foley, B.L.; Woods, J.
Zeitschriftenaufsatz
2008Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions
Hartt, G.M.; Shields, G.C.; Kirschner, K.N.
Zeitschriftenaufsatz
2008Ramachandran-type plots for glycosidic linkages
Salisburg, A.M.; Deline, A.L.; Lexa, K.W.; Shields, G.C.; Kirschner, K.N.
Zeitschriftenaufsatz
2008Thermodynamics of the hydroxyl radical addition to isoprene
Allodi, M.A.; Kirschner, K.N.; Shields, G.C.
Zeitschriftenaufsatz