Publications of the MSD Group

Benner, P.; Khoromskaia, V.; Khoromskij, B.; Kweyu, C. M.; Stein, M.: Regularization of Poisson-Boltzmann Type Equations with Singular Source Terms Using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing 43 (1), pp. A415 - A445 (2021)

Boz, E.; Stein, M.: Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences 22 (6), 3078 (2021)

Heinrich, J.; Bossad-Ahmad, K.; Riisom, M.; Haeri, H. H.; Steel, T. R.; Hergl, V.; Langhans, A.; Schattschneider, C.; Barrera, J.; Jamieson, S. M. F. et al.; Stein, M.; Hinderberger, D.; Hartinger, C. G.; Bal, W.; Kulak, N.: Incorporation of β‐alanine in Cu(II) ATCUN peptide complexes increases ROS levels, DNA cleavage and antiproliferative activity. Chemistry – A European Journal 27 (72), pp. 18093 - 18102 (2021)

Huxoll, F.; Jameel, F.; Bianga, J.; Seidensticker, T.; Stein, M.; Sadowski, G.; Vogt, D.: Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance. ACS Catalysis 11, pp. 590 - 594 (2021)

Jameel, F.; Stein, M.: Solvent effects in hydroformylation of long-chain olefins. Molecular Catalysis 503, 111429 (2021)

Kirschtowski, S.; Jameel, F.; Stein, M.; Seidel-Morgenstern, A.; Hamel, C.: Kinetics of the Reductive Amination of 1-Undecanal in Thermomorphic Multicomponent System. Chemical Engineering Science 230, 116187 (2021)

Kühne, I. A.; Gavin, L. C.; Harris, M.; Gildea, B.; Müller-Bunz, H.; Stein, M.; Morgan, G. G.: Mn(III) complexes with nitro-substitutedligands—Spin states with a twist. Journal of Applied Physics 129, 213903 (2021)

Pandey, I. K.; Agarwal, T.; Mobin, S. M.; Stein, M.; Kaur-Ghumaan, S.: Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand. ACS Omega 6, pp. 4192 - 4203 (2021)

Schulze-Niemand, E.; Naumann, M.; Stein, M.: The Activation and Selectivity of the Legionella RavD Deubiquitinase. Frontiers in Molecular Biosciences 8, 770320 (2021)

Sivakumar, D.; Stein, M.: Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases. Biomolecules 11, 802 (2021)

Yalçin-Özkat, G.: Molecular Modeling Strategies of Cancer Multidrug Resistance. Drug Resistance Updates 59, 100789 (2021)

Stein, M.; Boz, E.: QM calculated free energies of binding of macromolecular ligand-receptor complexes. ACS Spring Meeting 2021, virtual (2021)

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)

Boz, E.; Stein, M.: Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space Sampling. 57th Symposium on Theoretical Chemistry, virtually (2021)

Jameel, F.; Stein, M.: Mechanism and control of industrial multistage chemical reactions from renewable resources. Reaction mechanisms in catalysis: Faraday Discussion, virtual (2021)

Stein, M.; Boz, E.: Accurate receptor-ligand binding free energies from QM conformational chemical space sampling. The 2021 ISQBP Presidents´s Meeting, virtual (2021)

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)

Borah, C. D.: Effects of Mutations on the Structure and Dynamics of the Interleukin 11 Alpha Receptor Protein. Master, Otto-von-Guericke-Universität, Magdeburg (2021)