A5013436204- Spectroscopy and Quantum Chemical Studies
- Lipid Membrane Structure and Behavior
- Surfactants and Colloidal Systems
- Molecular spectroscopy and chirality
- Supramolecular Self-Assembly in Materials
- Pesticide and Herbicide Environmental Studies
- Molecular Junctions and Nanostructures
- Environmental Toxicology and Ecotoxicology
- Toxic Organic Pollutants Impact
Unilever (United Kingdom)
2021-2025
University of Bedfordshire
2023
Durham University
2017
With a view to high-throughput simulations, we present an automated system for mapping and parameterizing organic molecules use with the coarse-grained Martini force field. The method scales larger broader chemical space than existing schemes. core of process is graph-based analysis molecule's bonding network, which has advantages being fast, general, preserving symmetry. parameterization pays special attention beads in aromatic rings. It also includes building efficient stable frameworks...
Anionic surfactants are widely used in commercial and industrial applications. For assessment of their environmental fate effects, it is highly desirable to quantify the membrane-water partition/distribution coefficient ( K mw / D ). Here,...
Liposome measurements and coarse-grained simulations are used to assess the cholesterol dependence of membrane-water partitioning for small molecules implications bioaccumulation.
Two top-down coarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the well-known MARTINI model and develop new based on statistical associating fluid theory (SAFT)-γ perturbation theory. For both models, we demonstrate self-assembly in isotropic phase test effectiveness terms structures aggregates that produced solution thermodynamics association. The latter is tested by calculations...
The risk assessment of thousands chemicals used in our society benefits from adequate grouping based on the mode and mechanism toxic action (MoA). We measure phospholipid membrane-water distribution ratio (DMLW) using a chromatographic assay (IAM-HPLC) for 121 neutral ionized organic screen other methods to derive DMLW. use IAM-HPLC DMLW as chemical property distinguish between baseline narcosis specific MoA, reported acute toxicity endpoints two separate sets chemicals. first set comprised...