(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

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

12 February 2020

main subject

computational biology

1 reference

2

1 reference

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

12 February 2020

Kiattawee Choowongkomon

series ordinal

3

1 reference

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

12 February 2020

author name string

Napat Songtawee

series ordinal

1

1 reference

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

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

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

12 February 2020

volume

19

1 reference

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

12 February 2020

issue

2

1 reference

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

12 February 2020

page(s)

497-509

1 reference

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

https://scigraph.springernature.com/pub.10.1007/s00894-012-1559-0

12 February 2020

exact match

0 references

cites work

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

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Structure of the epidermal growth factor receptor kinase domain alone and in complex with a 4-anilinoquinazoline inhibitor

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Rational design of inhibitors that bind to inactive kinase conformations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Molecular recognition of protein kinase binding pockets for design of potent and selective kinase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

The protein kinase complement of the human genome

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Structural mechanism for STI-571 inhibition of abelson tyrosine kinase

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Kinase domain mutations in cancer: implications for small molecule drug design strategies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Quantitative prediction of fold resistance for inhibitors of EGFR.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Classification of water molecules in protein binding sites.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Exploiting ordered waters in molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Comparative protein modelling by satisfaction of spatial restraints

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

PROCHECK: a program to check the stereochemical quality of protein structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

ACPYPE - AnteChamber PYthon Parser interfacE

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Development and testing of a general amber force field

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Automatic atom type and bond type perception in molecular mechanical calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

GROMACS: fast, flexible, and free

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Exploring the helix-coil transition via all-atom equilibrium ensemble simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Equilibrium conformational dynamics in an RNA tetraloop from massively parallel molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1559-0

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

21 January 2018

1 reference

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