Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances (Q33972576)

30 July 2017

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

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30 July 2017

13

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30 July 2017

33

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30 July 2017

15103-15121

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

30 July 2017

1 reference

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

V-Amylose at atomic resolution: X-ray structure of a cycloamylose with 26 glucose residues (cyclomaltohexaicosaose)

21 January 2018

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

Self-association of cyclodextrins and cyclodextrin complexes

21 January 2018

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

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

21 January 2018

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

An efficient synthesis of cyclodextrin-based carbohydrate cluster compounds

21 January 2018

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

Solubility of cyclomaltooligosaccharides (cyclodextrins) in H2O and D2O: a comparative study

21 January 2018

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

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

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

GLYCAM06: a generalizable biomolecular force field. Carbohydrates

21 January 2018

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

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

21 January 2018

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

Solvent interactions determine carbohydrate conformation

21 January 2018

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

Solvated ensemble averaging in the calculation of partial atomic charges

21 January 2018

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

Quantum mechanical study of the nonbonded forces in water-methanol complexes

21 January 2018

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

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

21 January 2018

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

Molecular dynamics simulations of β-cyclodextrin in aqueous solution

21 January 2018

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

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

21 January 2018

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

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

21 January 2018

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

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

21 January 2018

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

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

21 January 2018

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

Reconciling solvent effects on rotamer populations in carbohydrates - A joint MD and NMR analysis

21 January 2018

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

The Cambridge Structural Database: a quarter of a million crystal structures and rising

21 January 2018

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

Crystal structure of anhydrous hexakis-(2,3,6-tri-O-methyl)-cyclomaltohexaose (permethyl-alpha-cyclodextrin) grown from hot water and from cold NaCl solutions.

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

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

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

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

VMD: visual molecular dynamics

21 January 2018

1 reference

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

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

Analytical molecular surface calculation

21 January 2018

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

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

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

Confinement of polar solvents within beta-cyclodextrins

21 January 2018

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

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

21 January 2018

1 reference

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

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

21 January 2018

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

Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

21 January 2018

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

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

21 January 2018

1 reference

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

Development and testing of a general amber force field

21 January 2018

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

OPEP: a tool for the optimal partitioning of electric properties.

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

The quickhull algorithm for convex hulls

21 January 2018

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

Hydration and dynamic behavior of cyclodextrins in aqueous solution

21 January 2018

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

Polarization effects in molecular mechanical force fields

21 January 2018

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

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

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

Quantum chemical conformational analysis of glucose in aqueous solution

21 January 2018

1 reference

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

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

21 January 2018

1 reference

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

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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