Modelling of carbohydrate–aromatic interactions: ab initio energetics and force field performance (Q58491302)

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19 January 2020

title

Modelling of carbohydrate-aromatic interactions: ab initio energetics and force field performance (English)

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19 January 2020

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19 January 2020

Tereza Skálová

3

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19 January 2020

Jindřich Hašek

6

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19 January 2020

author name string

Petra Lipovová

2

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19 January 2020

Jan Dohnálek

5

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19 January 2020

Blanka Králová

7

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19 January 2020

Eva Vondrácková

4

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19 January 2020

publication date

1 December 2005

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Journal of Computer - Aided Molecular Design

19 January 2020

language of work or name

English

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published in

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19 January 2020

volume

19

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19 January 2020

issue

12

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19 January 2020

page(s)

887-901

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CH/? hydrogen bonds in crystals

19 January 2020

cites work

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-005-9033-Z

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-005-9033-Z

High-resolution crystal structures of the lectin-like xylan binding domain from Streptomyces lividans xylanase 10A with bound substrates reveal a novel mode of xylan binding

21 January 2018

1 reference

12 December 2020

The 1.25 Å resolution refinement of the cholera toxin B-pentamer: evidence of peptide backbone strain at the receptor-binding site

1 reference

12 December 2020

The 1.2 A resolution structure of the Con A-dimannose complex

1 reference

12 December 2020

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

1 reference

12 December 2020

Trp-999 of beta-galactosidase (Escherichia coli) is a key residue for binding, catalysis, and synthesis of allolactose, the natural lac operon inducer

1 reference

12 December 2020

Molecular recognition of saccharides by proteins. Insights on the origin of the carbohydrate-aromatic interactions

1 reference

12 December 2020

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

1 reference

12 December 2020

Olefinic vs. aromatic pi-H interaction: a theoretical investigation of the nature of interaction of first-row hydrides with ethene and benzene.

1 reference

12 December 2020

Atomic (0.94 A) resolution structure of an inverting glycosidase in complex with substrate

1 reference

12 December 2020

Through-space spin-spin coupling in van der Waals dimers and CH/pi interacting systems. An ab initio and DFT study

1 reference

12 December 2020

Blue-Shifting Hydrogen Bonds

1 reference

12 December 2020

Structural basis for ligand binding and processivity in cellobiohydrolase Cel6A from Humicola insolens

1 reference

12 December 2020

C-H...pi-interactions in proteins

1 reference

12 December 2020

Accurate description of van der Waals complexes by density functional theory including empirical corrections

1 reference

12 December 2020

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1 reference

12 December 2020

Protein-carbohydrate interactions in human lysozyme probed by combining site-directed mutagenesis and affinity labeling

1 reference

12 December 2020

Identification of common structural features of binding sites in galactose-specific proteins

1 reference

12 December 2020

Promiscuity in ligand-binding: The three-dimensional structure of a Piromyces carbohydrate-binding module, CBM29-2, in complex with cello- and mannohexaose

1 reference

12 December 2020

Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

1 reference

12 December 2020

Just add water! The effect of water on the specificity of protein-ligand binding sites and its potential application to drug design

1 reference

12 December 2020

Role of CH/pi interactions in substrate binding by Escherichia coli beta-galactosidase.

1 reference

12 December 2020

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

1 reference

12 December 2020

Dissecting the cholera toxin-ganglioside GM1 interaction by isothermal titration calorimetry

1 reference

12 December 2020

Carbohydrate Recognition through Noncovalent Interactions: A Challenge for Biomimetic and Supramolecular Chemistry

1 reference

12 December 2020

The importance of CH/pi interactions to the function of carbohydrate binding proteins

1 reference

12 December 2020

SWISS‐MODEL and the Swiss‐Pdb Viewer: An environment for comparative protein modeling

1 reference

12 December 2020

Mapping glycoside hydrolase substrate subsites by isothermal titration calorimetry

1 reference

12 December 2020

Insights into the role of the aromatic residue in galactose-binding sites: MP2/6-311G++** study on galactose- and glucose-aromatic residue analogue complexes

1 reference

12 December 2020

Data mining the protein data bank: automatic detection and assignment of carbohydrate structures

1 reference

12 December 2020

Energetics of galactose- and glucose-aromatic amino acid interactions: implications for binding in galactose-specific proteins.

1 reference

12 December 2020

Potential Energy Surface for the Benzene Dimer. Results ofab InitioCCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

Note on an Approximation Treatment for Many-Electron Systems

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

Analysis and Application of Potential Energy Smoothing and Search Methods for Global Optimization

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

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

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

Anti-hydrogen bond between chloroform and fluorobenzene

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

General atomic and molecular electronic structure system

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/S10822-005-9033-Z

10.1007/S10822-005-9033-Z

30 November 2025

Identifiers

DOI

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16607570%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/SpiwokLSVDHK05

19 January 2020

DBLP publication ID

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DBLP Dataset 2021-01-02

28 January 2021

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