title: Stochastic modeling of flexible biomolecules applied to NMR relaxation. 2. Interpretation of complex dynamics in linear oligosaccharides.
abstract: 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.
authors.affiliation: Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Padova 35131, Italy.
authors.forename: Dmytro
authors.initials: D
authors.lastname: Kotsyubynskyy
authors.forename: Mirco
authors.initials: M
authors.lastname: Zerbetto
authors.forename: Maria
authors.initials: M
authors.lastname: Soltesova
authors.forename: Olof
authors.initials: O
authors.lastname: Engström
authors.forename: Robert
authors.initials: R
authors.lastname: Pendrill
authors.forename: Jozef
authors.initials: J
authors.lastname: Kowalewski
authors.forename: Göran
authors.initials: G
authors.lastname: Widmalm
authors.forename: Antonino
authors.initials: A
authors.lastname: Polimeno
mesh_terms: D002236:Carbohydrate Conformation; D057446:Hydrodynamics; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D009844:Oligosaccharides / Q000737:chemistry*; D013269:Stochastic Processes
chemical_list: D009844:Oligosaccharides