30 results on '"Krämer, Andreas"'
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2. Development of Selective Pyrido[2,3-d]pyrimidin-7(8H)-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors
3. OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
4. Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3
5. Chemical, Biochemical, Cellular, and Physiological Characterization of Leucettinib-21, a Down Syndrome and Alzheimer’s Disease Drug Candidate
6. Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B
7. Design and Synthesis of Pyrazole-Based Macrocyclic Kinase Inhibitors Targeting BMPR2
8. Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics
9. Deep Annotation of Donated Chemical Probes (DCP) in Organotypic Human Liver Cultures and Patient-Derived Organoids from Tumor and Normal Colorectum
10. Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2
11. Stochastic Approximation to MBAR and TRAM: Batchwise Free Energy Estimation
12. Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces
13. Discovery of a Potent and Selective Naphthyridine-based Chemical Probe for Casein Kinase 2
14. MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core
15. Skipping the Replica Exchange Ladder with Normalizing Flows
16. Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19
17. Discovery of Potent Plasmodium falciparum Protein Kinase 6 (PfPK6) Inhibitors with a Type II Inhibitor Pharmacophore
18. Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5-a]pyrimidine-Based Macrocycles
19. Cascade Synthesis of Kinase-Privileged 3-Aminoindazoles via Intramolecular N–N Bond Formation
20. Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders
21. TorchMD: A Deep Learning Framework for Molecular Simulations
22. CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids
23. Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion
24. Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling
25. Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis
26. Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm
27. Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects
28. Molecular Dynamics Simulations of Membrane Permeability
29. Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa
30. Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors
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