期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 116, 期 50, 页码 14541-14555出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp306627q
关键词
-
资金
- Ministero dell'Istruzione, Universita e Ricerca (MIUR)
- University of Padova
- CMST COST Action [CM1002]
- Swedish Research Council [621-2010-4890, 621-2011-3311]
- Knut and Alice Wallenberg Foundation
- Czech ministry of education [SVV-2012-265305]
A computational stochastic approach is applied to the description of flexible molecules. By combining (i) molecular dynamics simulations, (ii) hydrodynamics approaches, and (iii) a multidimensional diffusive description for internal and global dynamics, it is possible to build an efficient integrated approach to the interpretation of relaxation processes in flexible systems. In particular, the model is applied to the interpretation of nuclear magnetic relaxation measurements of linear oligosaccharides, namely a mannose-containing trisaccharide and the pentasaccharide LNF-1. Experimental data are reproduced with sufficient accuracy without free model parameters.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据