Publications MSD group
Journal Article (71)
2021
Journal Article
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)
Journal Article
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences 22 (6), 3078 (2021)
Journal Article
Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance. ACS Catalysis 11, pp. 590 - 594 (2021)
Journal Article
Solvent effects in hydroformylation of long-chain olefins. Molecular Catalysis 503, 111429 (2021)
Journal Article
Kinetics of the Reductive Amination of 1-Undecanal in Thermomorphic Multicomponent System. Chemical Engineering Science 230, 116187 (2021)
Journal Article
Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand. ACS Omega 6, pp. 4192 - 4203 (2021)
Journal Article
Ovarian tumor domain proteases in pathogen infection. Trends in Microbiology (2021)
Journal Article
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)
2020
Journal Article
Chemical-Shift Perturbations Reflect Bile Acid Binding to Norovirus Coat Protein - Recognition Comes in Different Flavors. ChemBioChem: A European Journal of Chemical Biology 21 (7), pp. 1007 - 1021 (2020)
Journal Article
Modulation of Jahn-Teller Distortion and Electromechanical Response in a Mn3+ Spin Crossover Complex. Journal of Physics: Condensed Matter 32 (40), 404002 (2020)
Journal Article
Fast Solution of the Linearized Poisson-Boltzmann Equation with nonaffine Parametrized Boundary Conditions Using the Reduced Basis Method. Computing and Visualization in Science 23 (1-4), 15, 19 pages (2020)
Journal Article
Activation and selectivity of OTUB-1 and OTUB-2 deubiquitinylases. Journal of Biological Chemistry 295 (20), pp. 6972 - 6982 (2020)
2019
Journal Article
In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes. ACS Catalysis 9, pp. 4308 - 4319 (2019)
Journal Article
Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI). Small GTPases 10 (3), pp. 227 - 242 (2019)
Journal Article
Mechanism and Control of the Palladium-Catalyzed Alkoxycarbonylation of Oleochemicals from Sustainable Sources. ChemCatChem 11 (19), pp. 4894 - 4906 (2019)
Journal Article
Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models. Journal of Molecular Graphics and Modelling 86, pp. 264 - 277 (2019)
Journal Article
Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering 7 (1), pp. 1028 - 1037 (2019)
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The effect of CO2 loading on alkanolamine absorbents in aqueous solutions. Physical Chemistry Chemical Physics 21, pp. 18386 - 18392 (2019)
Journal Article
Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes. International Journal of Molecular Sciences 20 (19), 4773 (2019)
Journal Article
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 123 (43), pp. 9321 - 9327 (2019)
Journal Article
Restricted rotation of an Fe(CO)2(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation. Dalton Transactions 48 (18), 5939, pp. 5933 (2019)
Journal Article
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals 9 (12), 665 (2019)
2018
Journal Article
Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst. RSC Advances 8, pp. 36662 - 36674 (2018)
Journal Article
Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole Calculations. Journal of Computational Chemistry 39 (19), pp. 1335 - 1343 (2018)
Journal Article
QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases. Frontiers in Chemistry (6), 164 (2018)
Journal Article
Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. Frontiers in Chemistry 6, 480 (2018)
Journal Article
Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines. The Journal of Physical Chemistry B 122 (10), pp. 2769 - 2778 (2018)
Journal Article
Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory. Dalton Transactions 47, pp. 4941 - 4949 (2018)
Journal Article
A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R). Journal of Biomolecular Structure and Dynamics 36 (10), pp. 2668 - 2677 (2018)
Journal Article
Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States. Journal of Chemical Information and Modeling 58 (4), pp. 826 - 836 (2018)
Journal Article
Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition. The Journal of Physical Chemistry B 122, pp. 7699 - 7710 (2018)
2017
Journal Article
Thermochemistry of racemic and enantiopure molecular crystals for predicting enantiomer separation. Crystal Growth & Design 17 (9), pp. 4676 - 4686 (2017)
Journal Article
Membrane localization and dynamics of geranylgeranylated Rab5 hypervariable region. Biochimica et Biophysica Acta (BBA) - Biomembranes 1859 (8), pp. 1335 - 1349 (2017)
Journal Article
Probing the druggability of membrane-bound Rab5 by molecular dynamics simulations. Journal of Enzyme Inhibition and Medicinal Chemistry 32 (1), pp. 434 - 443 (2017)
Journal Article
Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsis. Contributions: MASA, Section of Natural, Mathematical & Biotechnical Sciences 38 (1), pp. 43 - 56 (2017)
Journal Article
The thermochemistry of long chain olefin isomers during hydroformylation. New Journal of Chemistry 41 (15), pp. 7347 - 7355 (2017)
Journal Article
Predicting Solvent Effects on the 1-dodecene Hydroformylation Reaction Equilibrium. AIChE-Journal 63 (10), pp. 4576 - 4585 (2017)
Journal Article
A mononuclear iron carbonyl complex [Fe(μ-bdt)(CO)2(PTA)2] with bulky phosphine ligands: a model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential. Dalton Transactions 46 (30), pp. 10050 - 10056 (2017)
Journal Article
Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer. International Journal of Molecular Sciences 18 (1), 100 (2017)
Journal Article
Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking. ACS Chemical Neuroscience 8 (6), pp. 1404 - 1415 (2017)
Journal Article
Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor. ACS Chemical Neuroscience 8 (4), pp. 826 - 836 (2017)
Journal Article
The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands. Journal of Biomolecular Structure and Dynamics 35 (9), pp. 2040 - 2048 (2017)
Journal Article
Double Phosphorylation-Induced Structural Changes in the Signal-Receiving Domain of IκBα in Complex with NF-κB. Proteins: Structure, Function, and Bioinformatics 85 (1), pp. 17 - 29 (2017)
2016
Journal Article
Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques. ACS Chemical Neuroscience 7 (2), pp. 185 - 195 (2016)
Journal Article
Resolution of Structural Isomers of Complex Reaction Mixtures in Homogeneous Catalysis. Chemical Engineering and Processing 102, pp. 229 - 237 (2016)
Journal Article
Diversity in a simple co-crystal: racemic and kryptoracemic behaviour. Chemical Communications 2016 (52), pp. 8309 - 8312 (2016)
Journal Article
The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel. PLoS Computational Biology 12 (1), e1004704 (2016)
2015
Journal Article
The thermodynamics and biodegradability of chelating agents upon metal extraction. Chemical Engineering Science 137, pp. 768 - 785 (2015)
Journal Article
Are the crystal structures of enantiopure and racemic mandelic acids determined by kinetics or thermodynamics? Journal of the American Chemical Society 137 (34), pp. 11095 - 11104 (2015)
Journal Article
Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes. The Journal of Physical Chemistry A 119 (26), pp. 6773 - 6780 (2015)