(Q33972576)

30 July 2017

title

Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances (English)

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30 July 2017

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Christine Cézard

1

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30 July 2017

Xavier Trivelli

2

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30 July 2017

Frédéric Aubry

3

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30 July 2017

Florence Djedaïni-Pilard

4

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30 July 2017

François-Yves Dupradeau

5

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30 July 2017

language of work or name

English

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publication date

26 July 2011

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Physical Chemistry Chemical Physics

30 July 2017

published in

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30 July 2017

volume

13

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30 July 2017

issue

33

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30 July 2017

page(s)

15103-15121

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Structures of the Common Cyclodextrins and Their Larger Analogues-Beyond the Doughnut.

30 July 2017

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Dendritic galactosides based on a beta-cyclodextrin core for the construction of site-specific molecular delivery systems: synthesis and molecular recognition studies

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Synthesis and characterization of mannosyl mimetic derivatives based on a beta-cyclodextrin core

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Supramolecular control of oligosaccharide-protein interactions: switchable and tunable ligands for concanavalin A based on beta-cyclodextrin

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Extension of the GLYCAM06 Biomolecular Force Field to Lipids, Lipid Bilayers and Glycolipids

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Solvent interactions determine carbohydrate conformation

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Comparison of multiple Amber force fields and development of improved protein backbone parameters

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Molecular dynamics simulations of β-cyclodextrin in aqueous solution

21 January 2018

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Can the anomalous aqueous solubility of beta-cyclodextrin be explained by its hydration free energy alone?

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Investigation of the conformational behaviour of permethylated cyclodextrins by molecular modelling.

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Carbohydrate solution simulations: producing a force field with experimentally consistent primary alcohol rotational frequencies and populations

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Quantum mechanical and NMR spectroscopy studies on the conformations of the hydroxymethyl and methoxymethyl groups in aldohexosides

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Closure of the Cavity in Permethylated Cyclodextrins through Glucose Inversion, Flipping, and Kinking.

21 January 2018

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21 January 2018

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Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates

21 January 2018

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Analytical molecular surface calculation

21 January 2018

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Computational studies on carbohydrates: solvation studies on maltose and cyclomaltooligosaccharides (cyclodextrins) using a DFT/ab initio-derived empirical force field, AMB99C.

21 January 2018

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Adsorption at the liquid-liquid interface in the biphasic rhodium catalyzed hydroformylation of olefins promoted by cyclodextrins: a molecular dynamics study

21 January 2018

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Molecular recognition by beta-cyclodextrin derivatives: FEP vs MM/PBSA study

21 January 2018

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Confinement of polar solvents within beta-cyclodextrins

21 January 2018

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Structural behaviour of 2-hydroxypropyl-beta-cyclodextrin in water: molecular dynamics simulation studies

21 January 2018

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A comparison and chemometric analysis of several molecular mechanics force fields and parameter sets applied to carbohydrates

21 January 2018

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Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

21 January 2018

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Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers

21 January 2018

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21 January 2018

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21 January 2018

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Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

21 January 2018

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

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Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling

21 January 2018

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The quickhull algorithm for convex hulls

21 January 2018

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Hydration and dynamic behavior of cyclodextrins in aqueous solution

21 January 2018

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Polarization effects in molecular mechanical force fields

21 January 2018

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Molecular dynamics with coupling to an external bath

21 January 2018

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Quantum chemical conformational analysis of glucose in aqueous solution

21 January 2018

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Structure and Dynamics of β-Cyclodextrin in Aqueous Solution at the Density-Functional Tight Binding Level†

21 January 2018

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Unusual1C4conformation of a methylglucose residue in crystalline permethyl-β-cyclodextrin monohydrate

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1CP20854C

21 January 2018

Identifiers

DOI

10.1039/C1CP20854C

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30 July 2017

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