Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations. (Q45342532)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22955422%20AND%20SRC:MED&resulttype=core&format=json

12 February 2020

title

Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations (English)

1 reference

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12 February 2020

main subject

computational biology

1 reference

2

1 reference

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12 February 2020

Kiattawee Choowongkomon

series ordinal

3

1 reference

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12 February 2020

author name string

Napat Songtawee

series ordinal

1

1 reference

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12 February 2020

publication date

7 September 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22955422%20AND%20SRC:MED&resulttype=core&format=json

Journal of Molecular Modeling

12 February 2020

published in

1 reference

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12 February 2020

volume

19

1 reference

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12 February 2020

issue

2

1 reference

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12 February 2020

page(s)

497-509

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Through the "gatekeeper door": exploiting the active kinase conformation

12 February 2020

cites work

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A unique structure for epidermal growth factor receptor bound to GW572016 (Lapatinib): relationships among protein conformation, inhibitor off-rate, and receptor activity in tumor cells

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Structures of Lung Cancer-Derived EGFR Mutants and Inhibitor Complexes: Mechanism of Activation and Insights into Differential Inhibitor Sensitivity

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Surface comparison of active and inactive protein kinases identifies a conserved activation mechanism

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Conformational dynamics of the EGFR kinase domain reveals structural features involved in activation.

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An allosteric mechanism for activation of the kinase domain of epidermal growth factor receptor

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Structural mechanism for STI-571 inhibition of abelson tyrosine kinase

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A highly specific inhibitor of human p38 MAP kinase binds in the ATP pocket

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Impact of EGFR point mutations on the sensitivity to gefitinib: insights from comparative structural analyses and molecular dynamics simulations.

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Quantitative prediction of fold resistance for inhibitors of EGFR.

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Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor.

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Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

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21 January 2018

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Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase--evidence from molecular dynamics simulations and MM-PBSA calculations

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Role of water in molecular docking simulations of cytochrome P450 2D6.

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Exploiting ordered waters in molecular docking

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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A new method for predicting binding affinity in computer-aided drug design

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PubMed

https://pubmed.ncbi.nlm.nih.gov/22955422

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Ligand binding affinity prediction by linear interaction energy methods

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22955422

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Drug discovery process for kinase inhibitors

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22955422

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S00894-012-1559-0

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22955422%20AND%20SRC:MED&resulttype=core&format=json

Dimensions Publication ID

12 February 2020

1043318287

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22955422%20AND%20SRC:MED&resulttype=core&format=json