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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2018
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6293444/ https://ncbi.nlm.nih.gov/pubmed/30407814 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00909 |
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