@article{oai:fukuyama-u.repo.nii.ac.jp:00007178,
 author = {秦, 季之 and 小野, 行雄},
 journal = {福山大学薬学部研究年報, Annual report of the Faculty of Pharmacy & Pharmaceutical Sciences, Fukuyama University},
 month = {},
 note = {P(論文), Monte Carlo simulations were systematically presented to demonstrate the influence of the hydrophobic group's steric bulk on hydration structure in an infinitely dilute aqueous solutions of six alcohols and six ethers having straight chain and branched hydrophobic groups. From the results of a spatial distribution function (SDF), in spite of the different size and shape of the hydrophobic groups, the distribution of hydration water molecules could be divided into hydrogen acceptor (HA), hydrogen donor (HD) and hydrophobic hydration (HH) regions. In the case of two stable conformers (gGg' and tGg') and three conformations throughout the conformational change process in ethylene glycol (EG) solutions, a newly MIX region was appeared in the high distribution of hydration water molecules in addition to the aforedescribed three regions. The distribution in the HA region was governed by the methyl or methylene group on β position in solute molecule and was kept constant in longer and bulkier groups than ethyl group. The spatial orientations of the hydrogen-bonded water molecules in all solutions were found to be of linear type with a triple layer structure in the HA region and a double layer structure in the HD region. From the difference SDF (DSDF) for two conformations of EG solutions, it was apparent that the distribution of hydration water molecules in the MIX region is governed by the competition of internal hydrogen bonds. Further, the SDF in the gGg' of EG solution was successfully constructed by the linear combination of SDF in methanol solution. This result indicated that the reconstructed method of SDF in small molecule was very useful for evaluation of solvation effect for an enoumarous amphiphathic molecule.},
 pages = {1--28},
 title = {モンテカルロ法による両親媒性分子の水和構造に関する研究},
 volume = {19},
 year = {2001}
}