Publications of the MSD Group
Journal Article (92)
2023
Journal Article
52 (11), pp. 3279 - 3286 (2023)
Impact of N-heteroaromatic N-termini in Cu(ii) ATCUN metallopeptides on their biorelevant redox activity. Dalton Transactions
Journal Article
62 (5), pp. 1032 - 1043 (2023)
Conformational Control of Fast Asparagine Deamidation in a Norovirus Capsid Protein. Biochemistry
Journal Article
15, pp. 9759 - 9774 (2023)
Bilayer lipid membrane formation on surface assemblies with sparsely distributed tethers. Nanoscale
Journal Article
13 (6), pp. 1788 - 1801 (2023)
Operando characterization of rhodium catalyst degradation in hydroformylation. Catalysis Science & Technology
Journal Article
63 (7), pp. 2084 - 2094 (2023)
Structural Dynamics of Lys11-Selective Deubiquitinylase Cezanne-1 during the Catalytic Cycle. Journal of Chemical Information and Modeling
Journal Article
Mono-nuclear ruthenium catalyst for hydrogen evolution. International Journal of Hydrogen Energy (2023)
Journal Article
20 (6), pp. 767 - 778 (2023)
Mentha longifolia ssp. longifolia Essential Oil Components as Novel Carbonic Anhydrase Isoform i and IX Inhibitors: Biological and Molecular Docking Studies. Letters in Drug Design and Discovery
Journal Article
145, pp. 10954 - 10959 (2023)
The Fully Oxidized State of the Glutamate Coordinated O2-Tolerant [NiFe]-Hydrogenase Shows a Ni(III)/Fe(III) Open-Shell Singlet Ground State. Journal of the American Chemical Society
Journal Article
41 (7), pp. 2667 - 2686 (2023)
Design, synthesis, and computational studies of benzimidazole derivatives as new antitubercular agents. Journal of Biomolecular Structure and Dynamics 2022
Journal Article
1254, 132358 (2022)
Synthesis, molecular docking and some metabolic enzyme inhibition properties of biphenyl-substituted chalcone derivatives. Journal of Molecular Structure
Journal Article
24, pp. 29338 - 29349 (2022)
A benchmark for non-covalent interactions in organometallic crystals. Physical Chemistry Chemical Physics
Journal Article
405, pp. 24 - 34 (2022)
The many roles of solvent in homogeneous catalysis - The reductive amination showcase. Journal of Catalysis
Journal Article
10, 993085 (2022)
Mononuclear manganese complexes as hydrogen evolving catalysts. Frontiers in Chemistry
Journal Article
Reduced Basis Method for the Nonlinear Poisson-Boltzmann Equation regularized by the Range-Separated Canonical Tensor Format. International Journal of Nonlinear Sciences and Numerical Simulation (2022)
Journal Article
11 (1), e202100238 (2022)
Mechanism of Diiron Hydrogenase Complexes Controlled by Nature of Bridging Dithiolate Ligand. ChemistryOpen
Journal Article
30 (1), pp. 22 - 33 (2022)
Ovarian tumor domain proteases in pathogen infection. Trends in Microbiology
Journal Article
90 (4), pp. 947 - 958 (2022)
Substrate‐assisted activation and selectivity of the bacterial RavD effector deubiquitinylase. Proteins: Structure, Function, and Bioinformatics
Journal Article
33 (7), pp. 533 - 550 (2022)
Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations. SAR and QSAR in Environmental Research 2021
Journal Article
43 (1), pp. A415 - A445 (2021)
Regularization of Poisson-Boltzmann Type Equations with Singular Source Terms Using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing
Journal Article
22 (6), 3078 (2021)
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences