Conformational analysis and dynamics of mannobiosides and mannotriosides using Monte Carlo/stochastic dynamics simulations.
The conformation and dynamics of alpha-(1-->2)-mannobioside, alpha-(1-->6)-mannobioside, and of the trisaccharide alpha-Man-(1-->2)-alpha-Man-(1-->6)-alpha- Man-OMe were studied using Monte Carlo/stochastic dynamics (MC/SD) simulations, the AMBER* force field, and the GB/SA implicit water solvation model. The results are in agreement with available experimental data.
Bernardi
Anna
A
Dipartimento di Chimica Organica e Industriale, Universita' degli Studi di Milano, via Venezian I-21, 20133 Milano, Italy. anna.bernardi@unimi.it
Colombo
Andrea
A
Sánchez-Medina
Inmaculada
I
D002236:Carbohydrate Conformation; D003198:Computer Simulation; D008351:Mannans / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D009010:Monte Carlo Method; D013816:Thermodynamics; D014312:Trisaccharides / Q000737:chemistry* / Q000378:metabolism
D008351:Mannans; D014312:Trisaccharides; C014647:mannobiose; C023872:mannotriose