(Q44660437)

5 December 2017

title

Combining quantum mechanical ligand conformation analysis and protein modeling to elucidate GPCR-ligand binding modes (English)

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G protein-coupled receptor

5 December 2017

main subject

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Chris de Graaf

8

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author name string

Sabine Schultes

1

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5 December 2017

Harald Engelhardt

2

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5 December 2017

Luc Roumen

3

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5 December 2017

Obbe P Zuiderveld

4

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5 December 2017

Eric E J Haaksma

5

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5 December 2017

Iwan J P de Esch

6

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5 December 2017

Rob Leurs

7

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5 December 2017

publication date

19 November 2012

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5 December 2017

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5 December 2017

volume

8

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5 December 2017

issue

1

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5 December 2017

page(s)

49-53

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A medicinal chemist's guide to molecular interactions

5 December 2017

cites work

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Ligand efficiency as a guide in fragment hit selection and optimization

21 January 2018

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Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase

21 January 2018

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Quantifying intermolecular interactions: guidelines for the molecular recognition toolbox

21 January 2018

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7 January 2021

Torsion angle preference and energetics of small-molecule ligands bound to proteins

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7 January 2021

PDB ligand conformational energies calculated quantum-mechanically

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7 January 2021

Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry

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7 January 2021

Toward accurate relative energy predictions of the bioactive conformation of drugs

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7 January 2021

Corticotropin-releasing hormone receptor antagonists: framework design and synthesis guided by ligand conformational studies

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7 January 2021

Identifiers

DOI

10.1002/CMDC.201200412

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5 December 2017

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