Free Energy of Water Transfer into a Hydrophobic Medium: Effect of Polyunsaturation

Autor:	Damon R. Carl and, Scott E. Feller
Rok vydání:	2003
Předmět:	chemistry.chemical_classification Degree of unsaturation Chemistry Surfaces and Interfaces Permeation Condensed Matter Physics Molecular dynamics Membrane Chemical engineering Electrochemistry Molecule Single bond Organic chemistry General Materials Science Lipid bilayer Spectroscopy Alkyl
Zdroj:	Langmuir. 19:8560-8564
ISSN:	1520-5827 0743-7463
Popis:	Via molecular dynamics computer simulations, we have studied the free energy of water transfer into alkyl interfaces having varying levels of unsaturation. The chain length and hydrophobic slab thickness were chosen to model lipid bilayers where polyunsaturation has been observed experimentally to affect numerous structural and permeation properties of the membrane. The polyunsaturated alkyl chains follow a pattern of two successive single bonds separating vinyl groups, mimicking the pattern found in polyunsaturated lipids. The calculated free energies of transferring a single water molecule through n-hexadecane, 8-hexadecene, 5,8,11-hexadecatriene, and 2,5,8,11,14-hexadecapentaene are 7.4, 7.1, 6.7, and 6.2 kcal/mol, respectively. The decreasing transfer free energy with increasing level of unsaturation is consistent with experimentally measured permeation rates.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b2bc39b19371dc898074743ab6394ccc https://doi.org/10.1021/la0345237 Zobrazit plný text záznamu