Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor (Q34427031)

2 August 2017

Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor (English)

1 reference

2 August 2017

Kshatresh Dutta Dubey

object named as

Kshatresh Dutta Dubey

series ordinal

1

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author name string

Rajendra Prasad Ojha

series ordinal

2

1 reference

2 August 2017

2 September 2010

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Journal of Biological Physics

2 August 2017

1 reference

2 August 2017

37

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2 August 2017

1

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2 August 2017

69-78

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https://scigraph.springernature.com/pub.10.1007/s10867-010-9199-z

2 August 2017

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6 July 2018

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c-Abl tyrosine kinase and inhibition by the cancer drug imatinib (Gleevec/STI-571).

6 July 2018

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c-Src binds to the cancer drug imatinib with an inactive Abl/c-Kit conformation and a distributed thermodynamic penalty

6 July 2018

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6 July 2018

QM/MM studies of enzymes

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Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space.

6 July 2018

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Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia

6 July 2018

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The gatekeeper residue controls autoactivation of ERK2 via a pathway of intramolecular connectivity

6 July 2018

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6 July 2018

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6 July 2018

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Structural basis for the autoinhibition of c-Abl tyrosine kinase

6 July 2018

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Crystal structures of the kinase domain of c-Abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571)

6 July 2018

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Decomposition of interaction free energies in proteins and other complex systems.

6 July 2018

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Energetics of the human Tel-22 quadruplex-telomestatin interaction: a molecular dynamics study

6 July 2018

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Dynamic behavior of avian influenza A virus neuraminidase subtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonate analogues

21 January 2018

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Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase

27 October 2018

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The implementation of a fast and accurate QM/MM potential method in Amber

27 October 2018

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Chemical proteomic profiles of the BCR-ABL inhibitors imatinib, nilotinib, and dasatinib reveal novel kinase and nonkinase targets

27 October 2018

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27 October 2018

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Development and validation of empirical force field parameters for netropsin.

27 October 2018

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T315I-mutated Bcr-Abl in chronic myeloid leukemia and imatinib: insights from a computational study

27 October 2018

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Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase

27 October 2018

1 reference

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Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.

27 October 2018

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27 October 2018

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

27 October 2018

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12 December 2020

Decomposition of the solvation free energies of deoxyribonucleoside triphosphates using the free energy perturbation method

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12 December 2020

Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal-gas entropy correction?

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12 December 2020

Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics

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12 December 2020

Hydration pattern of A4T4 and T4A4 DNA: a molecular dynamics study

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12 December 2020

10.1007/S10867-010-9199-Z

Identifiers

DOI

1 reference

PubMed ID

22210962

Dimensions Publication ID

2 August 2017

0 references

1 reference

2 August 2017

1 reference

PubMed ID

22210962