Poster (65)
2022
Poster
Solvent Selection for Sustainable Homogeneously Catalyzed Reactions. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
Poster
ffect of Different Bridging Dithiolate Ligands on Hydrogen Evolution Mechanism: A Computational Study. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
Poster
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)
2021
Poster
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
Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space Sampling. 57th Symposium on Theoretical Chemistry, virtually (2021)
Poster
Mechanism and control of industrial multistage chemical reactions from renewable resources. Reaction mechanisms in catalysis: Faraday Discussion, virtual (2021)
Poster
Accurate receptor-ligand binding free energies from QM conformational chemical space sampling. The 2021 ISQBP Presidents´s Meeting, virtual (2021)
Poster
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
Mechanisms and control of industial multistage chemical reactions from renewable resource. 2020 Virtual AIChE Annual Meeting, virtually (accepted)
2019
Poster
Thermodynamic and kinetic properties of novel alkanolamines for CO2 sequestration from molecular dynamics simulations. 55th Symposium Theoretical Chemistry, Rostock, Germany (2019)
Poster
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
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
Computer-Aided Surface Design: Optimizing Monolayer Composition for Physiological Membrane Tethering. TSCM - Towards Simulationg Sell Membranes, Heidelberg, Germany (2019)
Poster
Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. GCC 2019, 15th German Conference on Cheminformatics, Mainz, Germany (2019)
Poster
Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. CCPBioSim Annual Conference 2019, Bristol, Great Britain (2019)
Poster
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
Accurate LatticeEnergies of Molecular Crystals from Periodic DFT Calculations with Atom-Centred Gaussian Basis Functions. 55th Symposium Theoretical Chemistry, Rostock, Germany (2019)
2018
Poster
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
Accurate Lattice Energies of Organic Molecular Crystals. Faraday Discussion Meeting - Methods and applications of crystal structure prediction, Cambridge, United Kingdom (2018)
Poster
Solvation and mobility of carbon dioxide in Aqueous alkanolamines: a molecular Dynamics study. 54th Symposium in Theoretical Chemistry, Halle, Germany (2018)
Poster
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
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
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
Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. SBDD2017 - Structure-Bases Drug Design, Computational Advances in Drug Discovery, Lausanne, Switzerland (2017)
Poster
Molecular dynamics study of four aqueous alkanolamines as potential CO2 capture solvents. GCC 2017 - 13th German Conference on Chemoinformatics, Mainz, Germany (2017)
Poster
Glycoengineering in silico: Molecular Simulation and Design of Glyoproteins. GlycoBioTec 2017, Magdeburg, Germany (2017)
Poster
Conformational Dynamics of Glycoproteins. Bunsentagung 2017 - 116th General Assembly of the German Bunsen Society for Physical Chemistry, Kaiserslautern, Germany (2017)
Poster
Identification of Metastable States in Complex Type-N Glycans by Markov State Modeling. Machine Learning & Molecules, Copenhagen, Denmark (2017)
Poster
Reducing the Complexity of Glycoprotein Conformational Surfaces. 53rd Symposium on Theoretical Chemistry , Basel, Switzerland (2017)
2016
Poster
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
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
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
Structure and Dynamics of Membrane-Bound Rab5. Biophysics Joint Meeting: Structure, Dynamics and Interactions of Biomolecules, Hünfeld, Germany (2015)
Poster
Simulation of membrane-bound Rab5: structure and dynamics at different lipid compositions. EBSA 2015 - 10th European Biophysics Congress, Dresden, Germany (2015)
Poster
Resolution of complex reaction mixtures containing structural decene isomers in homogeneous catalysis. 48. Jahrestreffen Deutscher Katalytiker, Weimar, Germany (2015)
Poster
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
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
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
Thermochemistry of long chain olefins in complex reaction media. 114th General Assembly of the German Bunsen Society for Physical Chemistry, Bochum, Germany (2015)
Poster
Computational modeling of [NiFe] hydrogenase - graphite surface electron transfer. EBSA 2015 - 10th European Biophysics Congress, Dresden, Germany (2015)
Poster
Calculating protein-electrode binding and electron transfer rates in microbial fuel cells. Computational Molecular Science 2015, Coventry, United Kingdom (2015)
Poster
Coarse-grained MD simulations of lipid bilayers and membrane anchoring. 2015 MARTINI Coarse-Graining Workshop, Groningen, The Netherlands (2015)
2014
Poster
Prädiktive Bestimmung der Löslichkeit kristalliner Stoffe mit Hilfe der Gitterenergie. Jahrestreffen der ProcessNet-Fachgruppe Kristallisation 2014, Münster, Germany (2014)
Poster
Evaluation of Two Thermodynamic Cycles for Solubility Determination. BIWIC 2014 - 21st International Workshop on Industrial Crystallization, Rouen, France (2014)
Poster
Posttranslationally Modified Rab5 Membrane Binding. EMBO Practical Course Biomolecular Simulation, Paris, France (2014)
Poster
Crystal structure prediction methods as an aid to understanding chiral separation. CECAM Workshop: Molecular Simulations of Crystallization from Solution, Lugano, Switzerland (2014)
Poster
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
Solubility determination and prediction of the lactide species. BIWIC 2013 - 20th International Workshop on Industrial Crystallization, Odense, Denmark (2013)
Poster
Ni-Ru Dithiolates as Models for the Ni-L State in [NiFe]-Hydrogenase. XVIth International Conference on Biological Inorganic Chemistry, Grenoble, France (2013)
Poster
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)