Poster (65)

2022
Poster
Jameel, F.; Stein, M.: Solvent Selection for Sustainable Homogeneously Catalyzed Reactions. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
MPG.PuRe
Poster
Joshi, M.; Stein, M.: ffect of Different Bridging Dithiolate Ligands on Hydrogen Evolution Mechanism: A Computational Study. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
MPG.PuRe
Poster
Kumar, R.; Sundararajan, M.; Rajaraman, G.: Effect of Axial and Equatorial Ligands in Controlling the Reactivity of Iron(IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
MPG.PuRe
2021
Poster
Boz, E.; Stein, M.: Accurate receptor-ligand binding free energies from fast QM conformational chemical space sampling. CECAM Flagship Workshop: Non-Covalent Interactions in Large Molecules and Extended Materials, Lausanne, Switzerland (hybrid event) (2021)
MPG.PuRe
Poster
Boz, E.; Stein, M.: Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space Sampling. 57th Symposium on Theoretical Chemistry, virtually (2021)
MPG.PuRe
Poster
Jameel, F.; Stein, M.: Mechanism and control of industrial multistage chemical reactions from renewable resources. Reaction mechanisms in catalysis: Faraday Discussion, virtual (2021)
MPG.PuRe
Poster
Stein, M.; Boz, E.: Accurate receptor-ligand binding free energies from QM conformational chemical space sampling. The 2021 ISQBP Presidents´s Meeting, virtual (2021)
MPG.PuRe
Poster
Stein, M.; Boz, E.: Accurate receptor-ligand binding free energies from fast QM conformational chemical space sampling. 723. WE-Heraeus-Seminar - Advanced Physical and Computational Techniques to Investigate Protein Dynamics , virtual (2021)
MPG.PuRe
2020
Poster
Jameel, F.; Boz, E.; Stein, M.: Mechanisms and control of industial multistage chemical reactions from renewable resource. 2020 Virtual AIChE Annual Meeting, virtually (accepted)
MPG.PuRe
2019
Poster
Melnikov, S.; Stein, M.: Thermodynamic and kinetic properties of novel alkanolamines for CO2 sequestration from molecular dynamics simulations. 55th Symposium Theoretical Chemistry, Rostock, Germany (2019)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
Poster
Schulze, E.; Stein, M.: Computer-Aided Surface Design: Optimizing Monolayer Composition for Physiological Membrane Tethering. TSCM - Towards Simulationg Sell Membranes, Heidelberg, Germany (2019)
MPG.PuRe
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)
MPG.PuRe
Poster
Sivakumar, D.; Stein, M.: Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. CCPBioSim Annual Conference 2019, Bristol, Great Britain (2019)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
Poster
Schulze, E.; Stein, M.: Glycoengineering in silico: Molecular Simulation and Design of Glyoproteins. GlycoBioTec 2017, Magdeburg, Germany (2017)
MPG.PuRe
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)
MPG.PuRe
Poster
Schulze, E.; Stein, M.: Identification of Metastable States in Complex Type-N Glycans by Markov State Modeling. Machine Learning & Molecules, Copenhagen, Denmark (2017)
MPG.PuRe
Poster
Stein, M.; Schulze, E.: Reducing the Complexity of Glycoprotein Conformational Surfaces. 53rd Symposium on Theoretical Chemistry , Basel, Switzerland (2017)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
Poster
Petrenko, A.; Stein, M.: Computational modeling of [NiFe] hydrogenase - graphite surface electron transfer. EBSA 2015 - 10th European Biophysics Congress, Dresden, Germany (2015)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
Poster
Edler, E.; Stein, M.: Posttranslationally Modified Rab5 Membrane Binding. EMBO Practical Course Biomolecular Simulation, Paris, France (2014)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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)
MPG.PuRe
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