Publications of Matthias Stein

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.

Buchholz, H. K. & Stein, M.Accurate Lattice Energies of Organic Molecular CrystalsPresented at: Faraday Discussion Meeting - Methods and applications of crystal structure predictionCambridge, United Kingdom, July 11, 2018.

Melnikov, S. & Stein, M.Solvation and mobility of carbon dioxide in Aqueous alkanolamines: a molecular Dynamics studyPresented at: 54th Symposium in Theoretical ChemistryHalle, Germany, September 17, 2018.

Stein, M. & Escorcia Cabrera, A. M.QM/MM Investigation of the functional role of a second coordination shell arginine residue in [NiFe]-HydrogenasesPresented at: 54th Symposium on Theoretical ChemistryHalle, Germany, September 17, 2018.

Boz, E. & Stein, M.Investigation of Perfluorinated Compound-Binding to Human Hepatocyte Nuclear Factor (HNF4α)Presented at: WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational ChemistsMunich, Germany, August 27, 2017.

Kohls, E. & Stein, M.Computational kinetics of industrially relevant carbonylation reactions from renewable resourcesPresented at: WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational ChemistsMunich, Germany, August 27, 2017.

Kumar, V., Naumann, M., & Stein, M.Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5Presented at: SBDD2017 - Structure-Bases Drug Design, Computational Advances in Drug DiscoveryLausanne, Switzerland, September 5, 2017.

Melnikov, S. & Stein, M.Molecular dynamics study of four aqueous alkanolamines as potential CO2 capture solventsPresented at: GCC 2017 - 13th German Conference on ChemoinformaticsMainz, Germany, November 5, 2017.