Publications MSD group

Durdagi, S.; Salmas, R. E.; Stein, M.; Yurtsever, M.; Seeman, P.: Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques. ACS Chemical Neuroscience 7 (2), pp. 185 - 195 (2016)

Jörke, A.; Kohls, E.; Triemer, S.; Seidel-Morgenstern, A.; Hamel, C.; Stein, M.: Resolution of Structural Isomers of Complex Reaction Mixtures in Homogeneous Catalysis. Chemical Engineering and Processing 102, pp. 229 - 237 (2016)

Khandavilli, U. B. R.; Lusi, M.; Bhogala, B. R.; Maguire, A. R.; Stein, M.; Lawrence, S. E.: Diversity in a simple co-crystal: racemic and kryptoracemic behaviour. Chemical Communications 2016 (52), pp. 8309 - 8312 (2016)

Yazdi, S.; Stein, M.; Elinder, F.; Andersson, M.; Lindahl, E.: The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel. PLoS Computational Biology 12 (1), e1004704 (2016)

Petrenko, A.; Stein, M.: Environment Effects on Spin States, Properties and Dynamics from Multi-Level QM/MM Studies. In: Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, pp. 327 - 368 (Eds. Swart, M.; Costas, M.). Wiley-VCH, Chichester, West Sussex (2016)

Kweyu, C. M.; Hess, M. W.; Feng, L.; Stein, M.; Benner, P.: Reduced Basis Method for Poisson-Boltzmann Equation. In: Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering: Volume II, pp. 4187 - 4195 (Eds. Papadrakakis, M.; Papadopoulos, V.; Stefanou, G.; Plevris, V.). VII European Congress on Computational Methods in Applied Sciences and Engineering, Crete Island, Greece, June 05, 2016 - June 10, 2016. National Technical University of Athens (NTUA), Athens, Greece (2016)

Kweyu, C. M.; Hess, M. W.; Feng, L.; Stein, M.; Benner, P.: Reduced Basis Method for Poisson-Boltzmann Equation. Reduced Basis Summer School 2016, Hedersleben, Germany (2016)

Kweyu, C. M.; Hess, M. W.; Feng, L.; Stein, M.; Benner, P.: Reduced Basis Method for Poisson-Boltzmann Equation. VII European Congress on Computational Methods in Applied Sciences and Engineering, Crete Island, Greece (2016)

Sadowski, G.; Lemberg, M.; Gerlach, M.; Kohls, E.; Hamel, C.; Stein, M.; Seidel-Morgenstern, A.: High-Pressure Hydroformylation Reaction Equilibria. 2016 AIChE Annual Meeting, San Francisco, USA (2016)

Stein, M.; Kaur-Ghumaan, S.: Sustainable hydrogen production / Bioinspired versus biomimetic hydrogen converting systems: synthesis and characterization by experiment and theory. 3rd Indo-German Workshop on Advances in Materials, Reaction and Separation Processes, Madras, India (2016)

Petrenko, A.; Stein, M.: Rate and routes of electron transfer in an enzymatic fuel cell. Bunsentagung 2016 - 115th General Assembly of the German Bunsen Society for Physical Chemistry, Rostock, Germany (accepted)

Schulze, E.; Stein, M.: Binding kinetics of glycoproteins to their receptors by multi-scale molecular simulations. 21st EuroQSAR: European Symposium on Quantitative Structure-Activity Relationship, Verona, Italy (2016)

Schulze, E.; Stein, M.: Prediction of binding kinectics of human erythropoetin and its receptor with a two-scale molecular simulation approach. Modeling and Design of Molecular Materials 2016, Trzebnica, Poland (2016)

Yazdi, S.: The Structural Dynamics of Soluble and Membrane Proteins Explored through Molecular Simulations. Dissertation, Otto-von-Guericke-Universität, Magdeburg (2016)

Elbassyouni, K. A. M.I.: Mechanistic and kinetic investigation of hydroformylation of long chain olefins using quantum chemical methods. Master, Otto-von-Guericke-Universität, Magdeburg (2016)

Naqvi, A. A.: DFT Study of Rhodium Catalyzed Hydroformylation of 1-dodecene. Master, Otto-von-Guericke-Universität, Magdeburg (2016)

Shah, D.: Three Dimensional Analysis of the Kinetic parameters of Mandelate racemases. Master, Otto-von-Guericke-Universität, Magdeburg (2016)