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Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations
BACKGROUND: Calculation of the Gibbs free energy changes of biological molecules at the oil-water interface is commonly performed with Molecular Dynamics simulations (MD). It is a process that could be performed repeatedly in order to find some molecules of high stability in this medium. Here, an al...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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BioMed Central
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5142407/ https://www.ncbi.nlm.nih.gov/pubmed/27927167 http://dx.doi.org/10.1186/s12859-016-1399-5 |