Conformational analysis and dynamics of mannobiosides and mannotriosides using Monte Carlo/stochastic dynamics simulations |
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| Authors: | Bernardi Anna Colombo Andrea Sánchez-Medina Inmaculada |
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| Institution: | Dipartimento di Chimica Organica e Industriale, Universita' degli Studi di Milano, via Venezian I-21, 20133 Milano, Italy. anna.bernardi@unimi.it |
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| Abstract: | 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. |
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| Keywords: | Mannose oligosaccharides Molecular dynamics Conformational analysis |
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