Hydrogenoxalate (charge -1) and oxalate (charge -2) anions and their solvated forms were studied by various computational techniques. Ab initio quantum chemical calculations in gas phase, in implicit solvent and microsolvated (up to 32 water molecules) environment were performed in order to explore a potential energy surface of both anions. The solvation envelope of water molecules around them and the role of water on the conformation of the anions was revealed by means of Born-Oppenheimer molecular dynamics simulations and optimization procedures. The structure of the anions was found to be dependent on the number of water molecules in the solvation shell. A subtle interplay between intramolecular and intermolecular hydrogen bonding dictates the final conformation and thus an explicit solvent model is necessary for a proper description of this phenomena. Graphical Abstract Solvated hydrogenoxalate and oxalate anions.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-016-3075-0 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Structural Analysis of Inhibitor Binding to Enterovirus-D68 3C Protease.
Viruses
January 2025
Department of Biochemistry and Molecular Biotechnology, University of Massachusetts Chan Medical School, Worcester, MA 01605, USA.
Enterovirus-D68 (EV68) continues to present as a global health issue causing respiratory illness and outbreaks associated with long-lasting neurological disease, with no antivirals or specific treatment options. The development of antiviral therapeutics, such as small-molecule inhibitors that target conserved proteins like the enteroviral 3C protease, remains to be achieved. While various 3C inhibitors have been investigated, their design does not consider the potential emergence of drug resistance mutations.
View Article and Find Full Text PDFAlginate Hydrogel Beads with a Leakproof Gold Shell for Ultrasound-Triggered Release.
Pharmaceutics
January 2025
Department of Biomedical Engineering, University of Minnesota, 7-105 Hasselmo Hall, 312 Church Street SE, Minneapolis, MN 55455, USA.
Focused ultrasound has advantages as an external stimulus for drug delivery as it is non-invasive, has high precision and can penetrate deep into tissues. Here, we report a gold-plated alginate (ALG) hydrogel system that retains highly water-soluble small-molecule fluorescein for sharp off/on release after ultrasound exposure. The ALG is crosslinked into beads with calcium chloride and layered with a polycation to adjust the surface charge for the adsorption of catalytic platinum nanoparticles (Pt NPs).
View Article and Find Full Text PDFProduction of Hydrophobic Microparticles at Safe-To-Inject Sizes for Intravascular Administration.
Pharmaceutics
January 2025
Laboratory of Biointerface Chemistry, Department of Molecules and Materials, Faculty of Science and Technology, Technical Medical Centre and MESA+ Institute, University of Twente, 7522NB Enschede, The Netherlands.
Hydrophobic microparticles are one of the most versatile structures in drug delivery and tissue engineering. These constructs offer a protective environment for hydrophobic or water-sensitive compounds (e.g.
View Article and Find Full Text PDFPlant Resin Delivery by Nanovectors as an Emerging Approach to Boost Solubility, Permeability and Bioavailability.
Pharmaceutics
January 2025
Department of Chemistry "Ugo Schiff" (DICUS), University of Florence, Via Ugo Schiff 6, 50019 Sesto Fiorentino, Italy.
Resins are complex mixtures of natural constituents containing non-volatile and volatile terpenes, in combination with gums and polyphenols, used since ancient times for their medicinal properties. Current research has evidenced their therapeutic value with a plethora of activities. The main limits of resins and their constituents for their clinical use are low water solubility, poor stability and bioavailability.
View Article and Find Full Text PDFA Micro Insight of Water Permeation in Polyurethane: Navigating for Water Transport.
Polymers (Basel)
January 2025
College of Road and Bridge, Zhejiang Institute of Communications, Hanghzou 311112, China.
Polyurethane (PU) grouting materials are widely used in underground engineering rehabilitation, particularly in reinforcement and waterproofing engineering in deep-water environments. The long-term effect of complex underground environments can lead to nanochannel formation within PU, weakening its repair remediation effect. However, the permeation behavior and microscopic mechanisms of water molecules within PU nanochannels remain unclear.
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!