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

[Image: see text] 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 existing schemes. The core of the...

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Detalles Bibliográficos
Autores principales:	Potter, Thomas D., Barrett, Elin L., Miller, Mark A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444346/ https://www.ncbi.nlm.nih.gov/pubmed/34472843 http://dx.doi.org/10.1021/acs.jctc.1c00322

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