Dr. Astrid Maaß

Department of Virtual Material Design

Fraunhofer Institute for Algorithms and Scientific Computing SCAI

Schloss Birlinghoven
53754 Sankt Augustin

Phone: +49 2241 14-2481
Fax: +49 2241 14-2181


Curriculum Vitae

Dr. Astrid Maaß

Date of Birth: Jan. 12, 1970 in Karlsruhe, Germany
Nationality: German
Family status: married, three children


1989-1999: Studies of chemistry and nutritional chemistry at the Rheinische Friedrich-Willhelms-University in Bonn

1995: First state examination in nutritial chemistry; Study of human medicine

1999: Degree in chemistry -- Diploma thesis with Christel Marian in cooperation with Daniel Hoffmann done at the former GMD (now Fraunhofer)

2001: Preliminary medical examination

1999-2003: Joint Ph.D. study at the Pharmazeutical Institute of the University Bonn and the Fraunhofer Institue for Algorithms and Scientific Computing (SCAI) in Sankt Augustin under supervision of Christa E. Müller

since 2003: Scientific researcher at SCAI

2004-2009: Visiting lecturer in biochemistry at the Rhein-Ahr-Campus in Remagen


On the Nature of Interactions between Ionic Liquids and Small Amino-Acid-Based Biomolecules -- A Tietze, F Bordusa, R Giernoth, D Imhof, T Lenzer, A Maaß, C Mrestani-Klaus, I Neundorf, K Oum, D Reith, A Stark; ChemPhysChem 11/2013

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 08/2012

Multi-objective optimisation on the basis of random models for ethylene oxide -- A Maaß, L Nikitina, T Clees, KN Kirschner, D Reith; Molecular Simulation 12/2010

Folding and unfolding characteristics of short beta strand peptides under different environmental conditions and starting configurations -- A Maass, ED Tekin, A Schüller, A Palazoglu, D Reith, R Faller; Biochimica et Biophysica Acta 10/2010; 1804(10):2003-15

The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations -- A Maaß, TJ Müller, L Nikitina, M Hülsmann; Chemistry Central Journal 01/2009;

Economic simplex optimisation for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters -- TJ Müller, S Roy, W Zhao, A Maaß, D Reith; Fluid Phase Equilibria 12/2008; 274(1-2):27-35

Modeled ligand-protein complexes elucidate the origin of substrate specificity and provide insight into catalytic mechanisms of phenylalanine hydroxylase and tyrosine hydroxylase -- A Maaß, J Scholz, A Moser; Eur. J. Biochem. 270/2003, 1065-1075

Endogenous tetrahydroisoquinolines associated with Parkinson's disease mimic the feedback inhibition of tyrosine hydroxylase by catecholamines -- J Scholz, K Toska, A Luborzewski, A Maass, V Schünemann, J Haavik, A Moser; FEBS Journal 06/2008; 275(9):2109-21

Adenosine receptor agonists: from basic medicinal chemistry to clinical development -- L Yan, J Burbiel, A Maaß, CE Müller; Expert Opin. Emerging Drugs., 2003, 3 (2), 537-576

Oral Presentations

Modelling of the TH enzyme reaction, 2nd Symposium Special Basic sciences in PD: Biochemistry and Pharmacology of tyrosine hydroxylase, Department for Neurology, Medical University of Lübeck, Germany, May 30, 2001

Poster Presentations

A. Maaß, J. Scholz, A.Moser, D. Hoffmann: Docking and calculation of relative binding affinities using a two-stage method for ligands of tyrosine hydroxylase QSAR2000, 13th European Symposium on Quantitative Structure-Activity Relationships, University of Düsseldorf, Aug. 27 - Sept. 1, 2000, Düsseldorf, Germany

J. Scholz, A. Maaß, V. Schuenemann, A. Luborzewski, J. Haavik, D. Hoffmann, A. Moser Interference of salsolinol derivatives present in Parkinson's disease with the enzymatic synthesis of L-DOPA. From a model to the bench 73. Jahrestagung der Deutschen Gesellschaft für Neurologie, Sept. 27 - Oct. 1. 2000, Baden-Baden, Germany

A. Maaß, D. Hoffmann: Computational estimation of relative enzyme inhibitor affinities Structural Heterogeneity and Dynamics of Biological Macromolecules, Joint Meeting of the Dutch and German Biophysical Societies and the Biochemistry and Molecular Biology Society, May 13 - 16, 1999, Hünfeld, Germany

Research Interests

I am interested in capturing a system's behaviour via simulation to render possible new insights. The methods I use are Molecular Dynamics or Monte Carlo techniques applied to organic as well as inorganic or hybrid systems. More and more I am intrigued by the relevance of parameter customization for the underlying force fields and by establishing workflows to deal efficiently with recurring and complex tasks.