Christel M. Marian - researchr alias

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Viewing Publication 1 - 7 from 7

2010

QM/MM calculation of solvent effects on absorption spectra of guanineMaja Parac, Markus Doerr, Christel M. Marian, Walter Thiel. jcc, 31(1):90-106, 2010. [doi]

2008

AIScore Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded ComplexesStephan Raub, Andreas Steffen, Andreas Kämper, Christel M. Marian. jcisd, 48(7):1492-1510, 2008. [doi]

2007

Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributionsStephan Raub, Christel M. Marian. jcc, 28(9):1503-1515, 2007. [doi]

2006

Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking StrategiesAndreas Kämper, Joannis Apostolakis, Matthias Rarey, Christel M. Marian, Thomas Lengauer. jcisd, 46(2):903-911, 2006. [doi]

2005

Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazoleBernd Rupp, Stephan Raub, Christel M. Marian, Hans-Dieter Höltje. jcamd, 19(3):149-163, 2005. [doi]

2002

Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiopheneMartin Kleinschmidt, Jörg Tatchen, Christel M. Marian. jcc, 23(8):824-833, 2002. [doi]

1998

Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivitiesMarcus Gastreich, Christel M. Marian. jcc, 19(7):716-725, 1998. [doi]

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