Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke–Chang Statistical Correlation

[Image: see text] We introduce a model for the calculation of diffusion coefficients using dissipative particle dynamics coarse-grained molecular simulations. We validate the model on experimental diffusion data of small organics and drug-like molecules in water. The new model relies on our automate...

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Detalles Bibliográficos
Autores principales: Fraaije, Johannes G. E. M., van Male, Jan, Becherer, Paul, Serral Gracià, Rubèn
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5997386/
https://www.ncbi.nlm.nih.gov/pubmed/29272586
http://dx.doi.org/10.1021/acs.jctc.7b01093

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5997386/
https://www.ncbi.nlm.nih.gov/pubmed/29272586
http://dx.doi.org/10.1021/acs.jctc.7b01093

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