Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5390605 | Chemical Physics Letters | 2006 | 4 Pages |
Abstract
Hydration structure and dynamics of sodium chenodeoxycholate (CDC) in water are studied by a long-time molecular dynamics calculation. Strong hydration shell around the hydrophobic region of this large solute and strong hydrogen bonds of water with both hydroxyl and carboxyl oxygen atoms have been identified. The rotation of CDC around its longitudinal axis is found to be particularly active in comparison with that around other axes of the molecule. The diffusion coefficient of CDC calculated from the slope of the mean-square displacement, 0.95Â ÃÂ 10â9Â m2/s, is only 1/6 of that for water in the solution, 5.4Â ÃÂ 10â9Â m2/s.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Toshio Nakashima, Kensuke Iwahashi, Susumu Okazaki,