Literature DB >> 15010304

Conformational analysis and dynamics of mannobiosides and mannotriosides using Monte Carlo/stochastic dynamics simulations.

Anna Bernardi1, Andrea Colombo, Inmaculada Sánchez-Medina.   

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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Year:  2004        PMID： 15010304     DOI： 10.1016/j.carres.2003.11.013

Source DB:  PubMed          Journal:  Carbohydr Res        ISSN： 0008-6215            Impact factor:   2.104


  5 in total

1.  Molecular dynamics simulation of dextran extension by constant force in single molecule AFM.

Authors:  Igor M Neelov; David B Adolf; Tom C B McLeish; Emanuele Paci
Journal:  Biophys J       Date:  2006-09-01       Impact factor: 4.033

2.  Solution structure of the monovalent lectin microvirin in complex with Man(alpha)(1-2)Man provides a basis for anti-HIV activity with low toxicity.

Authors:  Syed Shahzad-ul-Hussan; Elena Gustchina; Rodolfo Ghirlando; G Marius Clore; Carole A Bewley
Journal:  J Biol Chem       Date:  2011-04-06       Impact factor: 5.157

3.  NMR studies on the conformation of oligomannosides and their interaction with banana lectin.

Authors:  Caroline Clavel; Angeles Canales; Garima Gupta; J Ignacio Santos; F Javier Cañada; Soledad Penadés; Avadesha Surolia; Jesús Jiménez-Barbero
Journal:  Glycoconj J       Date:  2007-05-11       Impact factor: 2.916

4.  Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.

Authors:  Dhilon S Patel; Xibing He; Alexander D MacKerell
Journal:  J Phys Chem B       Date:  2014-02-24       Impact factor: 2.991

5.  Conformational properties of α- or β-(1→6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experiments.

Authors:  Dhilon S Patel; Robert Pendrill; Sairam S Mallajosyula; Göran Widmalm; Alexander D MacKerell
Journal:  J Phys Chem B       Date:  2014-03-05       Impact factor: 2.991
  5 in total

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