Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 50, Pages 14541-14555Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp306627q
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Funding
- 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]
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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.
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