Glycosidic linkage conformation of methyl-alpha-mannopyranoside
Orkid Coskuner
Chemical Physics, 2008
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Ab Initio Molecular Orbital Calculation of Carbohydrate Model Compounds. 3. Effect of the Electric Field on Conformations about the Glycosidic Linkage
Igor Tvaroška
The Journal of Physical Chemistry, 1995
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Conformational and Dynamical Properties of Disaccharides in Water: a Molecular Dynamics Study
Riccardo Baron
Biophysical Journal, 2006
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The effect of stereochemistry upon carbohydrate hydration. A molecular dynamics simulation of β-d-galactopyranose and (α,β)-d-talopyranose
Eduardo Howard
Carbohydrate Research, 1994
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Ab initio molecular orbital calculation of carbohydrate model compounds 4. Flexibility of ?-type glycosidic bonds in carbohydrates
Jeremy P Carver
J Mol Struc Theochem, 1997
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Molecular Dynamics Simulation of the α- d -Man p -(1 → 3)- β- d -Glc p -OMe Disaccharide in Water and Water/DMSO Solution
Aatto Laaksonen
Journal of the American Chemical Society, 1999
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Ab initio molecular orbital calculation of carbohydrate model compounds 4. Flexibility of Ψ-type glycosidic bonds in carbohydrates
Igor Tvaroška
Journal of Molecular Structure: THEOCHEM, 1997
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A hydration study of (1→4) and (1→6) linked α-glucans by comparative 10 ns molecular dynamics simulations and 500-MHz NMR
Mohammed Motawie, Mohammed Motawia, Serge Perez, Søren B Engelsen
Journal of Computational Chemistry, 2004
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Molecular simulations of carbohydrates and protein–carbohydrate interactions: motivation, issues and prospects
Elisa Fadda
Drug Discovery Today, 2010
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A (critical) survey of modelling protocols used to explore the conformational space of oligosaccharides
TIBOR KOZAR
Journal of Molecular Structure: THEOCHEM, 1997
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Enhanced conformational sampling of carbohydrates by Hamiltonian replica-exchange simulation
Martin Zacharias
Glycobiology, 2014
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Conformational change and selectivity in explicitly hydrated carbohydrates
Cristina Kaposta
Tetrahedron-asymmetry, 2009
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Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkage
Marco Antonio C Nascimento
Theoretical Chemistry Accounts, 2004
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Limitations in the description of conformational preferences of C-disaccharides: The (1 → 3)-C-mannobiose case
Jakub Kaminsky
Carbohydrate Research, 2017
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Explicit-Solvent Molecular Dynamics Simulations of the β(1→3)- and β(1→6)-Linked Disaccharides β-Laminarabiose and β-Gentiobiose in Water
david kony
The Journal of Physical Chemistry B, 2004
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Interacting Lewis-X Carbohydrates in Condensed Phase: A First-Principles Molecular Dynamics Study
Rinaldo Zucca
The Journal of Physical Chemistry B, 2011
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Conformational Properties of α- or β-(1→6)-Linked Oligosaccharides: Hamiltonian Replica Exchange MD Simulations and NMR Experiments
Sairam Mallajosyula
The Journal of Physical Chemistry B, 2014
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The use of CVFF and CFF91 force fields in conformational analysis of carbohydrate molecules. Comparison with AMBER molecular mechanics and dynamics calculations for methyl α-lactoside
Jesús Jiménez-barbero
International Journal of Biological Macromolecules, 1995
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The diluted aqueous solvation of carbohydrates as inferred from molecular dynamics simulations and NMR spectroscopy
Søren B Engelsen
Biophysical Chemistry, 2001
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Conformational flexibility of N-glycans in solution studied by REMD simulations
Wataru Nishima
Biophysical Reviews, 2012
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Probing the glycosidic linkage: secondary structures in the gas phase
Cristina Kaposta
Physica Scripta, 2008
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Bifurcated Hydrogen Bonding and Asymmetric Fluctuations in a Carbohydrate Crystal Studied via X-ray Crystallography and Computational Analysis
Lars Eriksson
The Journal of Physical Chemistry B, 2013
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A combined nuclear magnetic resonance and molecular dynamics study of the two structural motifs for mixed-linkage β-glucans: methyl β-cellobioside and methyl β-laminarabioside
Mohammed Motawia, Søren B Engelsen
Carbohydrate Research, 2010
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Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup B
Hock Seng Nguan
The Journal of Physical Chemistry, 2012
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The use of the MM3∗ and ESFF force fields in conformational analysis of carbohydrate molecules in solution: The methyl α-lactoside case
Jesús Jiménez-barbero
Journal of Molecular Structure: THEOCHEM, 1997
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Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup
Hock Seng Nguan
The Journal of Physical Chemistry B, 2012
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Conformational analysis of two xylose-containing N-glycans in aqueous solution by using 1H NMR ROESY and NOESY spectroscopy in combination with MD simulations
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Carbohydrate Research, 2002
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Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulations
Madhurima Jana
Physical chemistry chemical physics : PCCP, 2016
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Explicit-Solvent Molecular Dynamics Simulations of the Polysaccharide Schizophyllan in Water
Wolfgang Damm
Biophysical Journal, 2007
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Conformational analysis and flexibility of carbohydrates using the CICADA approach with MM3
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Journal of Computational Chemistry, 1995
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