A Hydration Study of (1→4) and (1→6) Linked α-Glucans by Comparative 10 ns Molecular Dynamics Simulations and 500-MHz NMR

Journal of Computational Chemistry

Volumn 25, Issue 4, 2004, Pages 573-586

  Corzana, Francisco ^a   Motawia, Mohammed S ^a   Hervé du Penhoat, Catherine ^b,d   Perez, Serge ^b   Tschampel, Sarah M ^c   Woods, Robert J ^c   Engelsen, Søren B ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b CNRS   (France)

^c UNIVERSITY OF GEORGIA   (United States)

^d UNIVERSITY AT BUFFALO   (United States)

Author keywords

Diffusion; Force field; Hydration; Methyl D isomaltoside; Methyl D maltoside; Molecular dynamics; NMR

Indexed keywords

COMPUTER SIMULATION; DIFFUSION; ELECTRON DIFFRACTION; ELECTRON SPECTROSCOPY; HYDRATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLVENTS; SYNTHESIS (CHEMICAL); WATER; X RAY ANALYSIS;

FORCE FIELDS; METHYL-Α-D-ISOMALTOSIDE; METHYL-Α-D-MALTOSIDE;

POLYSACCHARIDES;

DISACCHARIDE; GLUCAN; METHYLISOMALTOSIDE; METHYLMALTOSIDE; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STEREOISOMERISM; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; DISACCHARIDES; GLUCANS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; STEREOISOMERISM; THERMODYNAMICS; WATER;

EID: 1542285296     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10405     Document Type: Article

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