Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, w...

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Detalles Bibliográficos
Autores principales: Caleman, Carl, van Maaren, Paul J., Hong, Minyan, Hub, Jochen S., Costa, Luciano T., van der Spoel, David
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2011
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3254193/
https://www.ncbi.nlm.nih.gov/pubmed/22241968
http://dx.doi.org/10.1021/ct200731v

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3254193/
https://www.ncbi.nlm.nih.gov/pubmed/22241968
http://dx.doi.org/10.1021/ct200731v

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