Document Type
Article
Publication Date
8-8-2017
Abstract
© 2017 American Chemical Society. A model for linear alkanes is presented in which interaction sites are only on the carbon atoms, and the range of the potential is reduced using the Stillinger-Weber potential. The model is optimized for aqueous and liquid alkane properties and can match thermodynamic and structural properties, including solvation free energies, liquid densities, and liquid/vapor and liquid/water surface tensions for alkanes over a range of lengths. The results for long alkanes indicate that such models can be useful as accurate, yet efficient, coarse-grained potentials for macromolecules in water and other environments.
Publication Source (Journal or Book title)
Journal of Chemical Theory and Computation
First Page
3846
Last Page
3853
Recommended Citation
Gyawali, G., Sternfield, S., Kumar, R., & Rick, S. (2017). Coarse-Grained Models of Aqueous and Pure Liquid Alkanes. Journal of Chemical Theory and Computation, 13 (8), 3846-3853. https://doi.org/10.1021/acs.jctc.7b00389
