Publications of M. Stein

Talk (41)

2011
Talk
Stein, M.: Structural basis for enzyme kinetics. 2nd Max Planck LeadNet Meeting, Berlin, Germany (2011)
2010
Talk
Stein, M.: Hydrogen Conversion- Going Back and Forth in Model Compounds. The 9th International Hydrogenase Conference, Uppsala, Sweden (2010)

Poster (55)

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)
Poster
Boz, E.; Stein, M.: Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space Sampling. 57th Symposium on Theoretical Chemistry, virtually (2021)
Poster
Jameel, F.; Stein, M.: Mechanism and control of industrial multistage chemical reactions from renewable resources. Reaction mechanisms in catalysis: Faraday Discussion, virtual (2021)
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)
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)
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)
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)
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)
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