P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape (Q28540825)

2

0 references

Tingjun Hou

5

object named as

Tingjun Hou

0 references

Huiyong Sun

1

object named as

Huiyong Sun

0 references

author name string

Sheng Tian

PLOS Computational Biology

3

0 references

language of work or name

English

0 references

publication date

July 2014

0 references

published in

0 references

volume

10

0 references

issue

7

0 references

page(s)

e1003729

0 references

copyright license

Creative Commons CC0 License

start time

17 July 2014

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted, dedicated to the public domain by copyright holder

0 references

cites work

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The R1275Q Neuroblastoma Mutant and Certain ATP-competitive Inhibitors Stabilize Alternative Activation Loop Conformations of Anaplastic Lymphoma Kinase

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COT drives resistance to RAF inhibition through MAP kinase pathway reactivation

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7 April 2017

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Two-state dynamics of the SH3-SH2 tandem of Abl kinase and the allosteric role of the N-cap

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A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles

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29 September 2017

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Tumor adaptation and resistance to RAF inhibitors

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Efficient determination of protein-protein standard binding free energies from first principles

29 September 2017

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Computational analysis of the binding specificity of Gleevec to Abl, c-Kit, Lck, and c-Src tyrosine kinases

29 September 2017

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The allosteric communication pathways in KIX domain of CBP

29 September 2017

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Recovery from slow inactivation in K+ channels is controlled by water molecules

29 September 2017

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Standard binding free energies from computer simulations: What is the best strategy?

29 September 2017

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Effects of oncogenic mutations on the conformational free-energy landscape of EGFR kinase

29 September 2017

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Molecular pathways: ROS1 fusion proteins in cancer

29 September 2017

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The pore of voltage-gated potassium ion channels is strained when closed

29 September 2017

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Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor.

29 September 2017

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Funnel metadynamics as accurate binding free-energy method

29 September 2017

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Free energy landscape for the binding process of Huperzine A to acetylcholinesterase

29 September 2017

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Explaining why Gleevec is a specific and potent inhibitor of Abl kinase

29 September 2017

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29 September 2017

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29 September 2017

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Exploring the molecular mechanism of cross-resistance to HIV-1 integrase strand transfer inhibitors by molecular dynamics simulation and residue interaction network analysis

29 September 2017

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Identifying and targeting ROS1 gene fusions in non-small cell lung cancer

29 September 2017

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The ALK(F1174L) mutation potentiates the oncogenic activity of MYCN in neuroblastoma

29 September 2017

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Paracrine receptor activation by microenvironment triggers bypass survival signals and ALK inhibitor resistance in EML4-ALK lung cancer cells.

29 September 2017

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Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations

29 September 2017

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Molecular dynamics investigation of Cl- and water transport through a eukaryotic CLC transporter

29 September 2017

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29 September 2017

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Oligomerization state of photosynthetic core complexes is correlated with the dimerization affinity of a transmembrane helix

29 September 2017

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The hidden energetics of ligand binding and activation in a glutamate receptor

29 September 2017

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29 September 2017

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29 September 2017

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29 September 2017

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29 September 2017

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29 September 2017

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On the molecular mechanism of drug intercalation into DNA: a simulation study of the intercalation pathway, free energy, and DNA structural changes

29 September 2017

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Residence time of receptor-ligand complexes and its effect on biological function

29 September 2017

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29 September 2017

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29 September 2017

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29 September 2017

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29 September 2017

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29 September 2017

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Activation of HER family signaling as a mechanism of acquired resistance to ALK inhibitors in EML4-ALK-positive non-small cell lung cancer

3 June 2018

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A molecular dynamics investigation on the crizotinib resistance mechanism of C1156Y mutation in ALK.

3 June 2018

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How do sterols determine the antifungal activity of amphotericin B? Free energy of binding between the drug and its membrane targets

3 June 2018

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3 June 2018

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Mutations in the epidermal growth factor receptor and in KRAS are predictive and prognostic indicators in patients with non-small-cell lung cancer treated with chemotherapy alone and in combination with erlotinib

3 June 2018

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Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance

21 January 2018

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Structural and energetic analyses of SNPs in drug targets and implications for drug therapy.

21 January 2018

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Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values.

21 January 2018

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21 January 2018

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PLUMED: A portable plugin for free-energy calculations with molecular dynamics

21 January 2018

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

21 January 2018

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

21 January 2018

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Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics.

21 January 2018

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Effect of urea on the β-hairpin conformational ensemble and protein denaturation mechanism.

21 January 2018

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Insight into crizotinib resistance mechanisms caused by three mutations in ALK tyrosine kinase using free energy calculation approaches

21 January 2018

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Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches

21 January 2018

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Adaptive Biasing Combined with Hamiltonian Replica Exchange to Improve Umbrella Sampling Free Energy Simulations.

21 January 2018

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The unfolded ensemble and folding mechanism of the C-terminal GB1 beta-hairpin

21 January 2018

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Energetics of ion conduction through the K+ channel

21 January 2018

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21 January 2018

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THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

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Permeation of membranes by ribose and its diastereomers.

21 January 2018

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Binding of ADP in the mitochondrial ADP/ATP carrier is driven by an electrostatic funnel

21 January 2018

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Adaptive biasing force method for scalar and vector free energy calculations

21 January 2018

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Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

21 January 2018

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Protein Conformational Transitions: The Closure Mechanism of a Kinase Explored by Atomistic Simulations

21 January 2018

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Free energy calculations on the two drug binding sites in the M2 proton channel

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25033171

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Multistep drug intercalation: molecular dynamics and free energy studies of the binding of daunomycin to DNA

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25033171

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1371/JOURNAL.PCBI.1003729

1 reference

journals/ploscb/SunLTWH14

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

1 reference

PubMed publication ID

25033171

1 reference