The implementation of redox active organics in nonaqueous redox flow batteries requires the design of molecules that exhibit high solubility (>1 M) in all battery-relevant redox states. Methods for forecasting nonaqueous solubility would be valuable for streamlining the identification of promising structures. Herein we report the development of a workflow to parametrize and predict the solubility of conformationally flexible tris(dialkylamino)cyclopropenium (CP) radical dications. A statistical model is developed through training on monomer species. Ultimately, this model is used to predict new monomeric and dimeric CP derivatives with solubilities of >1 M in acetonitrile in all oxidation states. The most soluble CP monomer exhibits high stability to electrochemical cycling at 1 M in acetonitrile without a supporting electrolyte in a symmetrical flow cell.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jacs.9b04270 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Migrasome formation is initiated preferentially in tubular junctions by membrane tension.
Biophys J
January 2025
Department of Physiology and Pharmacology, Sackler Faculty of Medicine, Tel Aviv University, Tel Aviv, Israel; Center for Physics and Chemistry of Living Systems, Tel Aviv University, Tel Aviv, Israel. Electronic address:
Migrasomes, the vesicle-like membrane micro-structures, arise on the retraction fibers (RFs), the branched nano-tubules pulled out of cell plasma membranes during cell migration and shaped by membrane tension. Migrasomes form in two steps: a local RF bulging is followed by a protein-dependent stabilization of the emerging spherical bulge. Here we addressed theoretically and experimentally the previously unexplored mechanism of bulging of membrane tubular systems.
View Article and Find Full Text PDF3D reconstruction of shoulder muscles in hominoid primates: Correlating scapular attachment areas with muscle volume.
J Anat
January 2025
Department of Development and Regeneration, KU Leuven, Leuven, Belgium.
Digital muscle reconstructions have gained attraction in recent years, serving as powerful tools in both educational and research contexts. These reconstructions can be derived from various 2D and 3D data sources, enabling detailed anatomical analyses. In this study, we evaluate the efficacy of surface scans in accurately reconstructing the volumes of the rotator cuff and teres major muscles across a diverse sample of hominoids.
View Article and Find Full Text PDFIdentification of fatty acid anabolism patterns to predict prognosis and immunotherapy response in gastric cancer.
Discov Oncol
January 2025
Department of Clinical Laboratory, Laboratory Medicine Center, Zhejiang Provincial People's Hospital (Affiliated People's Hospital), Hangzhou Medical College, Hangzhou, Zhejiang, China.
Gastric cancer (GC), one of the most common and heterogeneous malignancies, is the second leading cause of cancer death worldwide and is closely related to dietary habits. Fatty acid is one of the main nutrients of human beings, which is closely related to diabetes, hypertension and other diseases. However, the correlation between fatty acid metabolism and the development and progression of GC remains largely unknown.
View Article and Find Full Text PDFEvaluation of ST-segment and T-wave changes associated with NSTE-ACS in patients with RBBB: a nested case-control study design.
Intern Emerg Med
January 2025
Faculty of Medicine, Department of Emergency Medicine, Akdeniz University, Antalya, Turkey.
Patients presenting with suspected acute coronary syndrome (ACS) in the emergency department (ED) require rapid and accurate electrocardiographic (ECG) evaluation. This study aims to assess conventional ECG markers for diagnosing non-ST-elevation ACS (NSTE-ACS) in patients with chest discomfort and right bundle branch block (RBBB). A nested case-control design was employed to compare patients with RBBB admitted to the ED for suspected cardiac ischemia, focusing on those who developed NSTE-ACS versus those who did not.
View Article and Find Full Text PDFMachine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs.
Sci Rep
January 2025
Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India.
We have adopted the classification Read-Across Structure-Activity Relationship (c-RASAR) approach in the present study for machine-learning (ML)-based model development from a recently reported curated dataset of nephrotoxicity potential of orally active drugs. We initially developed ML models using nine different algorithms separately on topological descriptors (referred to as simply "descriptors" in the subsequent sections of the manuscript) and MACCS fingerprints (referred to as "fingerprints" in the subsequent sections of the manuscript), thus generating 18 different ML QSAR models. Using the chemical spaces defined by the modeling descriptors and fingerprints, the similarity and error-based RASAR descriptors were computed, and the most discriminating RASAR descriptors were used to develop another set of 18 different ML c-RASAR models.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!