Using membrane–water partition coefficients in a critical membrane burden approach to aid the identification of neutral and ionizable chemicals that induce acute toxicity below narcosis levels

Autor: Steven T. J. Droge, Geoff Hodges, Mark Bonnell, Steve Gutsell, Jayne Roberts, Alexandre Teixeira, Elin L. Barrett

Publikováno v: Environmental Science: Processes & Impacts. 25:621-647

The risk assessment of thousands of chemicals used in our society benefits from adequate grouping of chemicals based on the mode and mechanism of toxic action (MoA).

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::01392569439eae1dbe216d91026fb4c6
https://doi.org/10.1039/d2em00391k

Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning

Autor: Mark A. Miller, Elin L. Barrett, Thomas D. Potter

Publikováno v: Journal of chemical theory and computation, 2021, Vol.17(9), pp.5777-5791 [Peer Reviewed Journal]
Journal of Chemical Theory and Computation

With a view to high-throughput simulations, we present an automated system for mapping and parameterizing organic molecules for use with the coarse-grained Martini force field. The method scales to larger molecules and a broader chemical space than e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0582b19180611c862d1766012a69b700
https://doi.org/10.1021/acs.jctc.1c00322