Publications of Matthias Stein

Ilter, M., Schulze-Niemand, E., Naumann, M., & Stein, M.Conformational Transitions in the Catalytic Cycle of Cezanne‐1Presented at: Hybrid Workshop "Computer Simulation and Therory of Macromolecules"Hünfeld, Germany, April 8, 2022.

Ilter, M., Schulze-Niemand, E., Naumann, M., & Stein, M.Conformational Transitions in the Catalytic Cycle of Cezanne-1Presented at: Konferenz XI. ZOMESMagdeburg, Germany, August 31, 2022.

Ilter, M., Schulze-Niemand, E., Naumann, M., & Stein, M.Conformational Transitions in the Catalytic Cycle of Cezanne-1Presented at: EMBO Workshop - Ubiquitin and ubiquitin-like proteins in health and diseasesCavtat, Croatia, September 9, 2022.

Jameel, F. & Stein, M.Solvent Selection for Sustainable Homogeneously Catalyzed ReactionsPresented at: 58th Symposium on Theoretical ChemistryHeidelberg, Germany, September 18, 2022.

Joshi, M. & Stein, M.ffect of Different Bridging Dithiolate Ligands on Hydrogen Evolution Mechanism: A Computational StudyPresented at: 58th Symposium on Theoretical ChemistryHeidelberg, Germany, September 18, 2022.

Boz, E. & Stein, M.Accurate receptor-ligand binding free energies from fast QM conformational chemical space samplingPresented at: CECAM Flagship Workshop: Non-Covalent Interactions in Large Molecules and Extended MaterialsLausanne, Switzerland (hybrid event), August 30, 2021.

Boz, E. & Stein, M.Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space SamplingPresented at: 57th Symposium on Theoretical Chemistryvirtually, September 20, 2021.

Jameel, F. & Stein, M.Mechanism and control of industrial multistage chemical reactions from renewable resourcesPresented at: Reaction mechanisms in catalysis: Faraday Discussionvirtual, February 17, 2021.

Stein, M. & Boz, E.Accurate receptor-ligand binding free energies from QM conformational chemical space samplingPresented at: The 2021 ISQBP Presidents´s Meetingvirtual, June 29, 2021.

Stein, M. & Boz, E.Accurate receptor-ligand binding free energies from fast QM conformational chemical space samplingPresented at: 723. WE-Heraeus-Seminar - Advanced Physical and Computational Techniques to Investigate Protein Dynamics virtual, April 26, 2021.

Jameel, F., Boz, E., & Stein, M.Mechanisms and control of industial multistage chemical reactions from renewable resourcePresented at: 2020 Virtual AIChE Annual Meetingvirtually, November 16, 2020.

Melnikov, S. & Stein, M.Thermodynamic and kinetic properties of novel alkanolamines for CO2 sequestration from molecular dynamics simulationsPresented at: 55th Symposium Theoretical ChemistryRostock, Germany, September 22, 2019.

Schulze, E. & Stein, M.Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domainPresented at: EUROPIN Summer School of Drug Design - ViennaVienna, Austria, September 15, 2019.

Schulze, E. & Stein, M.Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domainPresented at: Computational Advances in Drug DiscoverySestri Levante, Italy, September 23, 2019.

Schulze, E. & Stein, M.Computer-Aided Surface Design: Optimizing Monolayer Composition for Physiological Membrane TetheringPresented at: TSCM - Towards Simulationg Sell MembranesHeidelberg, Germany, February 6, 2019.

Sivakumar, D., Naumann, M., & Stein, M.Structural Basis for Cysteine Proteases OTUB1 and OTUB2 SpecificityPresented at: GCC 2019, 15th German Conference on CheminformaticsMainz, Germany, November 3, 2019.

Sivakumar, D. & Stein, M.Structural Basis for Cysteine Proteases OTUB1 and OTUB2 SpecificityPresented at: CCPBioSim Annual Conference 2019Bristol, Great Britain, September 4, 2019.

Stein, M. & Buchholz, H. K.Accurate Lattice Energies of Molecular Crystals from Periodic DFT Calculations with Atom-Centred Gaussian Basis FunctionsPresented at: MQM 2019 - 9th Molecular Quantum Mechanics ConferenceHeidelberg, Deutschland, June 30, 2019.

Stein, M., Heimsaat, M., & Buchholz, H. K.Accurate LatticeEnergies of Molecular Crystals from Periodic DFT Calculations with Atom-Centred Gaussian Basis FunctionsPresented at: 55th Symposium Theoretical ChemistryRostock, Germany, September 22, 2019.

Boz, E., Tüzün, N. Ş., & Stein, M.Reductive Amination Reaction by Control of Solvent and a Co-CatalystPresented at: ESPA-2018 - 11th Congress on Electronic Structure: Principles and ApplicationsToledo, Spain, July 17, 2018.