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Yordanova D, Smirnova I, Jakobtorweihen S. Molecular Modeling of Triton X Micelles: Force Field Parameters, Self-Assembly, and Partition Equilibria. J Chem Theory Comput. 2015;11(5):2329-40doi: 10.1021/acs.jctc.5b00026.
Yordanova, D., Smirnova, I., & Jakobtorweihen, S. (2015). Molecular Modeling of Triton X Micelles: Force Field Parameters, Self-Assembly, and Partition Equilibria. Journal of chemical theory and computation, 11(5), 2329-40. https://doi.org/10.1021/acs.jctc.5b00026
Yordanova, D, et al. "Molecular Modeling of Triton X Micelles: Force Field Parameters, Self-Assembly, and Partition Equilibria." Journal of chemical theory and computation vol. 11,5 (2015): 2329-40. doi: https://doi.org/10.1021/acs.jctc.5b00026
Yordanova D, Smirnova I, Jakobtorweihen S. Molecular Modeling of Triton X Micelles: Force Field Parameters, Self-Assembly, and Partition Equilibria. J Chem Theory Comput. 2015 May 12;11(5):2329-40. doi: 10.1021/acs.jctc.5b00026. Epub 2015 Apr 09. PMID: 26574428.
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J Chem Theory Comput. 2015 May 12;11(5):2329-40. doi: 10.1021/acs.jctc.5b00026. Epub 2015 Apr 09.

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

Journal of chemical theory and computation

D Yordanova, I Smirnova, S Jakobtorweihen

Affiliations

  1. Hamburg University of Technology , Institute of Thermal Separation Processes, Eissendorfer Strasse 38, 21073 Hamburg, Germany.

PMID: 26574428 DOI: 10.1021/acs.jctc.5b00026

Abstract

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.

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