Zeitschriftenartikel (96)
2019
Zeitschriftenartikel
86, S. 264 - 277 (2019)
Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models. Journal of Molecular Graphics and Modelling
Zeitschriftenartikel
7 (1), S. 1028 - 1037 (2019)
Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering
Zeitschriftenartikel
21, S. 18386 - 18392 (2019)
The effect of CO2 loading on alkanolamine absorbents in aqueous solutions. Physical Chemistry Chemical Physics
Zeitschriftenartikel
20 (19), 4773 (2019)
Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes. International Journal of Molecular Sciences
Zeitschriftenartikel
123 (43), S. 9321 - 9327 (2019)
Toward a Molecular Reorganization Energy-Based Analysis of Third- Order Nonlinear Optical Properties of Polymethine Dyes and J‑Aggregates. The Journal of Physical Chemistry A
Zeitschriftenartikel
48 (18), 5939, S. 5933 (2019)
Restricted rotation of an Fe(CO)2(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation. Dalton Transactions
Zeitschriftenartikel
9 (12), 665 (2019)
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals 2018
Zeitschriftenartikel
8, S. 36662 - 36674 (2018)
Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst. RSC Advances
Zeitschriftenartikel
39 (19), S. 1335 - 1343 (2018)
Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole Calculations. Journal of Computational Chemistry
Zeitschriftenartikel
QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases. Frontiers in Chemistry (6), 164 (2018)
Zeitschriftenartikel
6, 480 (2018)
Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. Frontiers in Chemistry
Zeitschriftenartikel
122 (10), S. 2769 - 2778 (2018)
Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines. The Journal of Physical Chemistry B
Zeitschriftenartikel
47, S. 4941 - 4949 (2018)
Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory. Dalton Transactions
Zeitschriftenartikel
36 (10), S. 2668 - 2677 (2018)
A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R). Journal of Biomolecular Structure and Dynamics
Zeitschriftenartikel
58 (4), S. 826 - 836 (2018)
Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States. Journal of Chemical Information and Modeling
Zeitschriftenartikel
122, S. 7699 - 7710 (2018)
Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition. The Journal of Physical Chemistry B 2017
Zeitschriftenartikel
17 (9), S. 4676 - 4686 (2017)
Thermochemistry of racemic and enantiopure molecular crystals for predicting enantiomer separation. Crystal Growth & Design
Zeitschriftenartikel
1859 (8), S. 1335 - 1349 (2017)
Membrane localization and dynamics of geranylgeranylated Rab5 hypervariable region. Biochimica et Biophysica Acta (BBA) - Biomembranes
Zeitschriftenartikel
32 (1), S. 434 - 443 (2017)
Probing the druggability of membrane-bound Rab5 by molecular dynamics simulations. Journal of Enzyme Inhibition and Medicinal Chemistry
Zeitschriftenartikel
38 (1), S. 43 - 56 (2017)
Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsis. Contributions: MASA, Section of Natural, Mathematical & Biotechnical Sciences