Christel M. Marian

Publication Activity (10 Years)

Years Active: 1998-2010
Publications (10 Years): 0

Publications

Maja Parac, Markus Doerr, Christel M. Marian, Walter Thiel
QM/MM calculation of solvent effects on absorption spectra of guanine. J. Comput. Chem. 31 (1) (2010)
Stephan Raub, Andreas Steffen, Andreas Kämper, Christel M. Marian
AIScore Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes. J. Chem. Inf. Model. 48 (7) (2008)
Stephan Raub, Christel M. Marian
Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions. J. Comput. Chem. 28 (9) (2007)
Andreas Kämper, Joannis Apostolakis, Matthias Rarey, Christel M. Marian, Thomas Lengauer
Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies. J. Chem. Inf. Model. 46 (2) (2006)
Bernd Rupp, Stephan Raub, Christel M. Marian, Hans-Dieter Höltje
Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole. J. Comput. Aided Mol. Des. 19 (3) (2005)
Martin Kleinschmidt, Jörg Tatchen, Christel M. Marian
Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene. J. Comput. Chem. 23 (8) (2002)
Marcus Gastreich, Christel M. Marian
Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities. J. Comput. Chem. 19 (7) (1998)