Molecular Modeling of Triton X Micelles: Force Field Parameters, Self-Assembly, and Partition Equilibria

Autor:	Sven Jakobtorweihen, Irina Smirnova, Denitsa Yordanova
Rok vydání:	2015
Předmět:	Partition coefficient Molecular dynamics Materials science Molecular model Pulmonary surfactant Physical chemistry Partition (number theory) Thermodynamics Self-assembly Physical and Theoretical Chemistry Micelle Force field (chemistry) Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation. 11:2329-2340
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.5b00026
Popis:	Nonionic surfactants of the Triton X-series find various applications in extraction processes and as solubilizing agents for the purification of membrane proteins. However, so far no optimized parameters are available to perform molecular simulations with a biomolecular force field. Therefore, we have determined the first optimized set of CHARMM parameters for the Triton X-series, enabling all-atom molecular dynamics (MD) simulations. In order to validate the new parameters, micellar sizes (aggregation numbers) of Triton X-114 and Triton X-100 have been investigated as a function of temperature and surfactant concentration. These results are comparable with experimental results. Furthermore, we have introduced a new algorithm to obtain micelle structures from self-assembly MD simulations for the COSMOmic method. This model allows efficient partition behavior predictions once a representative micelle structure is available. The predicted partition coefficients for the systems Triton X-114/water and Triton X-100/water are in excellent agreement with experimental results. Therefore, this method can be applied as a screening tool to find optimal solute-surfactant combinations or suitable surfactant systems for a specific application.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f601b5d93689e1179f39ea15b0641cd https://doi.org/10.1021/acs.jctc.5b00026 Zobrazit plný text záznamu