Zeitschriftenartikel (81)
2011
Zeitschriftenartikel
17 (52), S. 15046 - 15048 (2011)
Comment on "A Nickel(II)-Based Radical-Ligand Complex as a Functional Model of Hydrogenase". Chemistry - A European Journal Buchkapitel (2)
2019
Buchkapitel
Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry. In: Transition Metals in Coordination Environments, S. 35 - 64 (Hg. Broclawik, E.; Borowski , T.; Radoń , M.). Springer Nature Switzerland, Switzerland (2019)
2016
Buchkapitel
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, S. 327 - 368 (Hg. Swart, M.; Costas, M.). Wiley-VCH, Chichester, West Sussex (2016)
Konferenzbeitrag (2)
2016
Konferenzbeitrag
Reduced Basis Method for Poisson-Boltzmann Equation. In: Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering: Volume II, S. 4187 - 4195 (Hg. Papadrakakis, M.; Papadopoulos, V.; Stefanou, G.; Plevris, V.). VII European Congress on Computational Methods in Applied Sciences and Engineering, Crete Island, Greece, 05. Juni 2016 - 10. Juni 2016. National Technical University of Athens (NTUA), Athens, Greece (2016)
2014
Konferenzbeitrag
Evaluation of Two Thermodynamic Cycles for Solubility Determination. In: BIWIC 2014 - 21st International Workshop on Industrial Crystallization, S. 166 - 170. BIWIC 2014 - 21st International Workshop on Industrial Crystallization, Rouen, France, 10. September 2014 - 12. September 2014. (2014)
Meeting Abstract (3)
2015
Meeting Abstract
The Molecular Systems Biology Of Signaling And Metabolic Networks. In 3rd INTERNATIONAL BAU-DRUG DESIGN CONGRESS: Novel Methods and Emerging Targets in Drug Discovery & Patented Drug Development, S. 41 - 41. 3rd INTERNATIONAL BAU-DRUG DESIGN CONGRESS: Novel Methods and Emerging Targets in Drug Discovery & Patented Drug Development, Istanbul, Turkey, 01. Oktober 2015 - 03. Oktober 2015. (2015)
2014
Meeting Abstract
19 (1 Supplement), S. 519 - 519. XVIth International Conference on Biological Inorganic Chemistry, Grenoble, France, 22. Juli 2013 - 26. Juli 2013. Springer, Berlin (2014)
Ni-Ru Dithiolates as Models for the Ni-L State in [NiFe]-Hydrogenase. In Journal of Biological Inorganic Chemistry,
Meeting Abstract
106 (2), S. 739A - 739A. 58th Annual Meeting of the Biophysical Society, San Francisco, USA, 15. Februar 2014 - 19. Februar 2014. Biophysical Society, Bethesda, MD (2014)
Molecular Characterization of the Binding of Polyunsaturated Fatty Acids to a Voltage-Gated Potassium Channel. In Biophysical Journal (Annual Meeting Abstracts), Vortrag (43)
2022
Vortrag
Conformational Transitions in the Catalytic Cycle of Cezanne-1. 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany (2022)
Vortrag
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany (2022)
2021
Vortrag
QM calculated free energies of binding of macromolecular ligand-receptor complexes. ACS Spring Meeting 2021, virtual (2021)
2020
Vortrag
The Liquid Structure and Dynamics of CO2 Sequestration in Aqueous Alkanolamine Solutions. 4th Indo-German workshop on “Advances in Materials, Reactions & Separation Processes”, Berlin, Germany (2020)
2019
Vortrag
Electrostatics of molecular interactions. School on molecular computational biochemistry at , Krakow, Poland (2019)
Vortrag
The rate and routes of electron transfer in an enzymatic fuel cell. ICH2019 - 12th International Conference on Hydrogenases, Lisbon, Portugal (2019)
Vortrag
The Liquid Structure and Dynamics of CO2 Sequestration in Aqueous Alkanolamine Solutions. Bunsentagung 2019 - 118th Genaral Assembly of the German Bunsen Society for Physical Chemistry, Jena, Germany (angenommen)
2018
Vortrag
The rates and routes of electron transfer in an enzymatic fuel cell. International Conference on Catalysis and Surface Chemistry 2018, Kraków, Poland (2018)
Vortrag
Enzymatic Spin States. ECOSTBio Action Workshop, Erkner, Germany (2018)
2017
Vortrag
Reduced basis method for Poisson-Boltzmann equation. 3rd Workshop on Model Reduction of Complex Dynamical Systems (MODRED 2017), Odense, Denmark (2017)
Vortrag
Conformational dynamics of glycoproteins. 31st Molecular Modeling Workshop 2017, Erlangen, Germany (2017)
Vortrag
Molecular Dynamics and Markov State Modelling of OL93 N-Glycosylated Proteins. 19th EUROCARB: European Carbohydrate Symposium, Barcelona, Spain (2017)