Publikationen der MSD-Gruppe
Zeitschriftenartikel (11)
2021
Zeitschriftenartikel
43 (1), S. A415 - A445 (2021)
Regularization of Poisson-Boltzmann Type Equations with Singular Source Terms Using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing
Zeitschriftenartikel
22 (6), 3078 (2021)
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences
Zeitschriftenartikel
27 (72), S. 18093 - 18102 (2021)
Incorporation of β‐alanine in Cu(II) ATCUN peptide complexes increases ROS levels, DNA cleavage and antiproliferative activity. Chemistry – A European Journal
Zeitschriftenartikel
11, S. 590 - 594 (2021)
Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance. ACS Catalysis
Zeitschriftenartikel
503, 111429 (2021)
Solvent effects in hydroformylation of long-chain olefins. Molecular Catalysis
Zeitschriftenartikel
230, 116187 (2021)
Kinetics of the Reductive Amination of 1-Undecanal in Thermomorphic Multicomponent System. Chemical Engineering Science
Zeitschriftenartikel
129, 213903 (2021)
Mn(III) complexes with nitro-substitutedligands—Spin states with a twist. Journal of Applied Physics
Zeitschriftenartikel
6, S. 4192 - 4203 (2021)
Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand. ACS Omega
Zeitschriftenartikel
8, 770320 (2021)
The Activation and Selectivity of the Legionella RavD Deubiquitinase. Frontiers in Molecular Biosciences
Zeitschriftenartikel
11, 802 (2021)
Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases. Biomolecules
Zeitschriftenartikel
59, 100789 (2021)
Molecular Modeling Strategies of Cancer Multidrug Resistance. Drug Resistance Updates Vortrag (1)
2021
Vortrag
QM calculated free energies of binding of macromolecular ligand-receptor complexes. ACS Spring Meeting 2021, virtual (2021)
Poster (5)
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)
Hochschulschrift - Master (1)
2021
Hochschulschrift - Master
Effects of Mutations on the Structure and Dynamics of the Interleukin 11 Alpha Receptor Protein. Master, Otto-von-Guericke-Universität, Magdeburg (2021)
Preprint (1)
2021
Preprint
Solution Decomposition for the Nonlinear Poisson-Boltzmann Equation using the Range-Separated Tensor Format. (2021)