Nuclear overhauser effects for methyl β-maltoside and the conformational states of maltose in aqueous solution

A hydration study of (1→4) and (1→6) linked α‐glucans by comparative 10 ns molecular dynamics simulations and 500‐MHz NMR

“…The trajectory calculated in the present work matches the gross features of previous MD studies on maltose in solution in which mainly the A well is populated and only occasionally the B well 47–51. The absence of the O‐2…O‐3′ intramolecular hydrogen bond in water is in agreement with experimental studies on maltose 52–55…”

Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments: a molecular dynamics study

“…From experimental NMR studies the favorable conformations for maltose in aqueous solution, as defined by two dihedral angles (/, w) (/ ¼ \O-5-C-1-O-4 0 -C-4 0 and w ¼ \C-1-O-4 0 -C-4 0 -C-5 0 ), could be derived: (75°, À170°), 29 (91°, À147°) 30 (P erez et al 30 observed four favorable conformations: 18% (110°, À115°), 26% (100°, À135°), 26% (80°, À150°), and 30% (90°, 80°)), (84°, À140°) 31 (Shashkov et al 31 observed four favorable conformations: 40% (50°, À160°), 45% (90°, À140°), 12% (140°, À100°), and 3% (90°, 80°)), and (88°, À144°). 32 In addition, optical rotation dispersion (ORD) experiments 33 have indicated two favorable conformations at (50°, À160°) and (90°, À135°).…”

Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling

“…For simplicity, however, the eight reducing disaccharides are only simulated in their b-anomeric form at the reducing end, which accounts for about 60% of the total anomeric population. 82,83 All of these disaccharides have been subjected to previous investigations, both experimentally by X-ray crystallography, 2,84-90 NMR spectroscopy, 83,[91][92][93][94][95][96][97][98][99][100][101][102][103][104][105][106] or circular dichroism 92,107 (CD), as well as theoretically by quantum mechanics [108][109][110][111][112][113][114][115][116] (QM), molecular mechanics 117-125 (MM), or MD simulation. 58,59,95,[101][102][103][104] The 11 + 2 new simulations with LEUS sampling enhancement (all disaccharides with LEUS applied to / and w, plus I and G with LEUS applied to /, w, andx) are analyzed in terms of (i) calculated free-energy maps G(/, w), as well as Gð/; w;xÞ for the (1?6)-linked disaccharides, in the subspace of the glycosidic dihedral angles; (ii) relative free energies of the identified conformational states (free-energy basins); (iii) interconversion barriers between these states (and transition timescales estimated using the TST approximation 75 ); (iv) occurrences of intramolecular H-bonds in these states; (v) estimates for the single molecule configurational entropies (QH analysis plus correction terms 69,<...>…”