Physikalische Chemie mit Schwerpunkt Experimentelle Biophysikalische Chemie

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The following list shows all publications with a direct relation to the organisational unit. To retrieve a list which includes publications of subordinate organisational units, use the search facet "Organizational structure".

• The mid-region of parathyroid hormone (1-34) serves as a functional docking domain in receptor activation
• Perturbation Approaches for Exploring Protein Binding Site Flexibility to Predict Transient Binding Pockets
• Fluctuating Open Teams (FLOT) – A New Approach to Boost Team Creativity and Innovation Potential
• Identification of Lysosomotropism using Explainable Machine Learning and Morphological Profiling Cell Painting Data
• Identification of Lysosomotropism using Explainable Machine Learning and Morphological Profiling Cell Painting Data
• Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
• FSL-CP: a benchmark for small molecule activity few-shot prediction using cell microscopy images
• FSL-CP: A Benchmark for Small Molecule Activity Few-Shot Prediction using Cell Microscopy Images
• Selection of Fragments for Kinase Inhibitor Design: Decoration Is Key
• Adenosine-Phosphate-Fueled, Temporally Programmed Supramolecular Polymers with Multiple Transient States
• Transient Helicity: Fuel-Driven Temporal Control over Conformational Switching in a Supramolecular Polymer
• ATP-Driven Synthetic Supramolecular Assemblies: From ATP as a Template to Fuel
• Self-Sorted, Random, and Block Supramolecular Copolymers via Sequence Controlled, Multicomponent Self-Assembly
• Supramolecular Stability of Benzene-1,3,5-tricarboxamide Supramolecular Polymers in Biological Media: Beyond the Stability-Responsiveness Trade-off
• PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
• Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
• Towards Precision and Adaptive Supramolecular Materials
• Dilution-induced gel-sol-gel-sol transitions by competitive supramolecular pathways in water
• Visualization of Stereoselective Supramolecular Polymers by Chirality-Controlled Energy Transfer
• Bio- inspired temporal regulation of ion- transport in nanochannels
• Controlled synthesis of organic two-dimensional nanostructures via reaction-driven, cooperative supramolecular polymerization
• Nanoscale Engineering of Graphene-Viologen Based 3D Covalent Organic Polymer Interfaces Leading to Efficient Charge-Transfer for Pseudocapacitive Energy Storage
• Temporal switching of an amphiphilic self assembly by a chemical fuel-driven conformational response
• Active Bicomponent Nanoparticle Assembly with Temporal, Microstructural, and Functional Control
• Formation of Two-Dimensional Network of Organic Charge-Transfer Complexes at the Air-Water Interface
• Redox-Mediated, Transient Supramolecular Charge-Transfer Gel and Ink
• Chemical fuel-driven living and transient supramolecular polymerization
• Facilitating functionalization of benzene-1,3,5-tricarboxamides by switching amide connectivity
• Facile solvothermal synthesis of highly active and robust Pd1.87Cu0.11Sn electrocatalyst towards direct ethanol fuel cell applications
• Redox-Mediated Transient Reconfiguration of a Supramolecular Assembly
• Bioinspired temporal supramolecular polymerization
• Temporally Controlled Supramolecular Polymerization
• Can super-resolution microscopy become a standard characterization technique for materials chemistry?
• Count on kappa
• A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease
• TRAPP: A Tool for Analysis of Transient Binding Pockets in Proteins
• OCEAN: Optimized Cross rEActivity estimatioN
• Computational approaches to predict drug metabolism
• Who cares for the protons?
• Tracing changes in protonation: A prerequisite to factorize thermodynamic data of inhibitor binding to aldose reductase
• Protonation changes upon ligand binding to trypsin and thrombin: Structural interpretation based on pKa calculations and ITC experiments
• VSFlow: an open-source ligand-based virtual screening tool
• Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19
• Building In Silico Models to Trigger Retesting: A Strategy on How to Use Predictive Models to Identify Potentially Incorrect In Vitro Intrinsic Clearance Results
• Structure of the epimerization domain of tyrocidine synthetase A
• Structure-based optimization of non-peptidic Cathepsin D inhibitors
• Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt
• LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations
• Discovery of potent and selective CDK8 inhibitors from an HSP90 pharmacophore
• Machine learning meets pKa
• Machine learning meets pKa
• Binding Pose Flip Explained via Enthalpic and Entropic Contributions
• Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme
• Resistance to Avapritinib in PDGFRA-Driven GIST Is Caused by Secondary Mutations in the PDGFRA Kinase Domain
• Pseudonatural Products Occur Frequently in Biologically Relevant Compounds
• 2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19
• Atypical protonation states in the active site of HIV-1 protease: A computational study
• hERG Me Out
• Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein-ligand complexes
• Blind, one-eyed, or eagle-eyed? pKa calculations during blind predictions with staphylococcal nuclease
• Light-Activatable TET-Dioxygenases Reveal Dynamics of 5-Methylcytosine Oxidation and Transcriptome Reorganization
• Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening
• Applications of machine learning in drug discovery and development
• Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors
• Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors

Parent of

• Jun.-Prof. Physikalische Chemie

Child of

• Wissenschaftliche Gruppen Chemie