Poster (64)

2019
Poster
Schulze, E.; Stein, M.: Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domain. EUROPIN Summer School of Drug Design - Vienna, Vienna, Austria (2019)
Poster
Schulze, E.; Stein, M.: Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domain. Computational Advances in Drug Discovery, Sestri Levante, Italy (2019)
Poster
Schulze, E.; Stein, M.: Computer-Aided Surface Design: Optimizing Monolayer Composition for Physiological Membrane Tethering. TSCM - Towards Simulationg Sell Membranes, Heidelberg, Germany (2019)
Poster
Sivakumar, D.; Naumann, M.; Stein, M.: Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. GCC 2019, 15th German Conference on Cheminformatics, Mainz, Germany (2019)
Poster
Sivakumar, D.; Stein, M.: Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. CCPBioSim Annual Conference 2019, Bristol, Great Britain (2019)
Poster
Stein, M.; Buchholz, H. K.: Accurate Lattice Energies of Molecular Crystals from Periodic DFT Calculations with Atom-Centred Gaussian Basis Functions. MQM 2019 - 9th Molecular Quantum Mechanics Conference, Heidelberg, Deutschland (2019)
Poster
Stein, M.; Heimsaat, M.; Buchholz, H. K.: Accurate LatticeEnergies of Molecular Crystals from Periodic DFT Calculations with Atom-Centred Gaussian Basis Functions. 55th Symposium Theoretical Chemistry, Rostock, Germany (2019)
2018
Poster
Boz, E.; Tüzün, N. Ş.; Stein, M.: Reductive Amination Reaction by Control of Solvent and a Co-Catalyst. ESPA-2018 - 11th Congress on Electronic Structure: Principles and Applications, Toledo, Spain (2018)
Poster
Buchholz, H. K.; Stein, M.: Accurate Lattice Energies of Organic Molecular Crystals. Faraday Discussion Meeting - Methods and applications of crystal structure prediction, Cambridge, United Kingdom (2018)
Poster
Melnikov, S.; Stein, M.: Solvation and mobility of carbon dioxide in Aqueous alkanolamines: a molecular Dynamics study. 54th Symposium in Theoretical Chemistry, Halle, Germany (2018)
Poster
Stein, M.; Escorcia Cabrera, A. M.: QM/MM Investigation of the functional role of a second coordination shell arginine residue in [NiFe]-Hydrogenases. 54th Symposium on Theoretical Chemistry, Halle, Germany (2018)
2017
Poster
Boz, E.; Stein, M.: Investigation of Perfluorinated Compound-Binding to Human Hepatocyte Nuclear Factor (HNF4α). WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany (2017)
Poster
Kohls, E.; Stein, M.: Computational kinetics of industrially relevant carbonylation reactions from renewable resources. WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany (2017)
Poster
Kumar, V.; Naumann, M.; Stein, M.: Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. SBDD2017 - Structure-Bases Drug Design, Computational Advances in Drug Discovery, Lausanne, Switzerland (2017)
Poster
Melnikov, S.; Stein, M.: Molecular dynamics study of four aqueous alkanolamines as potential CO2 capture solvents. GCC 2017 - 13th German Conference on Chemoinformatics, Mainz, Germany (2017)
Poster
Schulze, E.; Stein, M.: Glycoengineering in silico: Molecular Simulation and Design of Glyoproteins. GlycoBioTec 2017, Magdeburg, Germany (2017)
Poster
Schulze, E.; Stein, M.: Conformational Dynamics of Glycoproteins. Bunsentagung 2017 - 116th General Assembly of the German Bunsen Society for Physical Chemistry, Kaiserslautern, Germany (2017)
Poster
Schulze, E.; Stein, M.: Identification of Metastable States in Complex Type-N Glycans by Markov State Modeling. Machine Learning & Molecules, Copenhagen, Denmark (2017)
Poster
Stein, M.; Schulze, E.: Reducing the Complexity of Glycoprotein Conformational Surfaces. 53rd Symposium on Theoretical Chemistry , Basel, Switzerland (2017)
2016
Poster
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)
Poster
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)
Poster
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)
2015
Poster
Edler, E.; Schulze, E.; Stein, M.: Structure and Dynamics of Membrane-Bound Rab5. Biophysics Joint Meeting: Structure, Dynamics and Interactions of Biomolecules, Hünfeld, Germany (2015)
Poster
Edler, E.; Stein, M.: Simulation of membrane-bound Rab5: structure and dynamics at different lipid compositions. EBSA 2015 - 10th European Biophysics Congress, Dresden, Germany (2015)
Poster
Jörke, A.; Kohls, E.; Triemer, S.; Seidel-Morgenstern, A.; Hamel, C.; Stein, M.: Resolution of complex reaction mixtures containing structural decene isomers in homogeneous catalysis. 48. Jahrestreffen Deutscher Katalytiker, Weimar, Germany (2015)
Poster
Jörke, A.; Kohls, E.; Triemer, S.; Seidel-Morgenstern, A.; Stein, M.; Hamel, C.: Identification, thermodynamics and kinetic behavior of complex decene isomer mixtures used in homogeneous rhodium catalysis. ESCRE 2015 - European Symposium on Chemical Reaction Engineering, Fürstenfeldbruck, Germany (2015)
Poster
Kohls, E.; Jörke, A.; Hamel, C.; Seidel-Morgenstern, A.; Stein, M.: Quantum mechanical characterization of hydroformylation of long chain olefins catalyzed by Rh-based catalyst. 17th International Symposium on Relations between Homogeneous and Heterogeneous Catalysis (ISHHC17), Utrecht, The Netherlands (2015)
Poster
Kohls, E.; Jörke, A.; Hamel, C.; Seidel-Morgenstern, A.; Stein, M.: Computational approach to reaction mechanisms in rhodium-catalyzed hydroformylation of long chain olefins. STC 2015 - 51st Symposium on Theoretical Chemistry: Chemistry in Motion, Potsdam, Germany (2015)
Poster
Kohls, E.; Jörke, A.; Triemer, S.; Hamel, C.; Seidel-Morgenstern, A.; Stein, M.: Thermochemistry of long chain olefins in complex reaction media. 114th General Assembly of the German Bunsen Society for Physical Chemistry, Bochum, Germany (2015)
Poster
Petrenko, A.; Stein, M.: Computational modeling of [NiFe] hydrogenase - graphite surface electron transfer. EBSA 2015 - 10th European Biophysics Congress, Dresden, Germany (2015)
Poster
Petrenko, A.; Stein, M.: Calculating protein-electrode binding and electron transfer rates in microbial fuel cells. Computational Molecular Science 2015, Coventry, United Kingdom (2015)
Poster
Schulze, E.; Edler, E.; Stein, M.: Coarse-grained MD simulations of lipid bilayers and membrane anchoring. 2015 MARTINI Coarse-Graining Workshop, Groningen, The Netherlands (2015)
2014
Poster
Buchholz, H. K.; Stein, M.; Lorenz, H.; Seidel-Morgenstern, A.: Prädiktive Bestimmung der Löslichkeit kristalliner Stoffe mit Hilfe der Gitterenergie. Jahrestreffen der ProcessNet-Fachgruppe Kristallisation 2014, Münster, Germany (2014)
Poster
Buchholz, H. K.; Stein, M.; Lorenz, H.; Seidel-Morgenstern, A.: Evaluation of Two Thermodynamic Cycles for Solubility Determination. BIWIC 2014 - 21st International Workshop on Industrial Crystallization, Rouen, France (2014)
Poster
Edler, E.; Stein, M.: Posttranslationally Modified Rab5 Membrane Binding. EMBO Practical Course Biomolecular Simulation, Paris, France (2014)
Poster
Hylton, R.; Stein, M.; Price, S. L.: Crystal structure prediction methods as an aid to understanding chiral separation. CECAM Workshop: Molecular Simulations of Crystallization from Solution, Lugano, Switzerland (2014)
Poster
Yazdi, S.; Andersson, M.; Elinder, F.; Stein, M.; Lindahl, E.: Molecular Characterization of the Binding of Polyunsaturated Fatty Acids to a Voltage-Gated Potassium Channel. 58th Annual Meeting of the Biophysical Society, San Francisco, USA (2014)
2013
Poster
Buchholz, H. K.; Le Minh, T.; Stein, M.; Lorenz, H.; Seidel-Morgenstern, A.: Solubility determination and prediction of the lactide species. BIWIC 2013 - 20th International Workshop on Industrial Crystallization, Odense, Denmark (2013)
Poster
Chambers , G. M.; Angamuthu, R.; Mitra , J.; Rauchfuss, T. B.; Stein, M.: Ni-Ru Dithiolates as Models for the Ni-L State in [NiFe]-Hydrogenase. XVIth International Conference on Biological Inorganic Chemistry, Grenoble, France (2013)
Poster
Durdagi, S.; Randal, T.; Duff, H. J.; Noskov, S. Y.: Rehabilitation Studies for withdrawn drugs from the market: derivation of non-hERG1 channel blocker cisapride analogues using multi-faceted approaches. 57th Biophysical Society Meeting, Philadelphia, USA (2013)
Poster
Yazdi, S.; Durdagi, S.; Stein, M.: The structural biology of IκBα and NF-κB signalling. Signal Transduction: Receptors, Mediators and Genes 2013 Meeting, Weimar, Germany (2013)
Poster
Yazdi, S.; Durdagi, S.; Stein, M.: The interplay between phosphorylation of IκBα and its recognition by β-TrCP through MD simulation and protein-protein docking. TheoBio 2013 - 6th International Theoretical Biophysics Symposium, Gothenburg, Sweden (2013)
Poster
Yazdi, S.; Stein, M.: Unraveling the structural effects of phosphorylation on the human IκBα/NF-κB complex. ISMB/ECCB 2013 - 21st Annual International Conference on Intelligent Systems for Molecular Biology, 12th European Conference on Computational Biology, Berlin, Germany (2013)
2012
Poster
Stein, M.; Schilter, D.; Rauchfuss, T. B.: Mixed-Valence Nickel-Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site. Symposium for Theoretical Chemistry, Karlsruhe, Germany (2012)
Poster
Yazdi, S.; Stein, M.: Computational Molecular Systems Biology. IAS Winter School - Hierarchical Methods for Dynamics in Complex Molecular Systems, Jülich, Germany (2012)
2011
Poster
Fuller, J. C.; Stein, M.; Martinez, M.; Wade, R.: Brownian dynamics simulations of FYVE domain association to PtdIns(3)P containing membranes. Membrane Proteins : Structure and Function, Oxford, U.K. (2011)
Poster
Stein, M.; Lomoth, R.; Ott, S.: A Mononuclear Iron(II) Complex as Minimal Functional [FeFe] Hydrogenase Active Site Model. International Symposium Advanced EPR Spectroscopy on Biomolecules, Muehlheim an der Ruhr, Germany (2011)
2010
Poster
Stein, M.; Weidemann, A.; Richter, S.; Berynskyy, M.; Gauges, R.; Wade, R.; Kummer, U.: SYCAMORE - A web-based integrating systems biology´s workbench. German Conference on Bioinformatics 2010, Braunschweig, Germany (2010)
Poster
Weidemann, A.; Stein, M.; Richter, S.; Gauges, R.; Sahle, S.; Wade, R.; Kummer, U.: SYCAMORE - a web-based modelling workbench. 11th International Conference on Systems Biology 2010, Edingburgh, U.K. (2010)
2009
Poster
Thomas, S.; Schotte, F.; Hermann, A.; He, L.; Sundmacher, K.; Rihko-Struckmann, L.; Heidebrecht, P.; Kumar, V.; Datta, P.; Hertel, C. et al.; Oettel, C.; Hartono, B.; Kusnezoff, M.; Kayurucu-Schubert, S.: ProBio: Integrated Process System for the Transformation of Biomass into Electrical Energy by use of Fuel Cells. 17th European Biomass Conference & Exhibition – From Research to Industry and Makets, Hamburg, Germany (2009)
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