Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

[Image: see text] Knowledge on thermodynamic and transport properties of aqueous solutions of carbohydrates is of great interest for process and product design in the food, pharmaceutical, and biotechnological industries. Molecular simulation is a powerful tool to calculate these properties, but cur...

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Detalles Bibliográficos
Autores principales: Jamali, Seyed Hossein, Westen, Thijs van, Moultos, Othonas A., Vlugt, Thijs J. H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6293444/
https://www.ncbi.nlm.nih.gov/pubmed/30407814
http://dx.doi.org/10.1021/acs.jctc.8b00909

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6293444/
https://www.ncbi.nlm.nih.gov/pubmed/30407814
http://dx.doi.org/10.1021/acs.jctc.8b00909

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