(Q41808100)

English

A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

scientific article published on 3 November 2006

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scholarly article

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17085505%20AND%20SRC:MED&resulttype=core&format=json

21 December 2019

A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity (English)

1 reference

Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17085505%20AND%20SRC:MED&resulttype=core&format=json

21 December 2019

computational biology

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quantum mechanics

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Jans Alzate-Morales

1

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17085505%20AND%20SRC:MED&resulttype=core&format=json

21 December 2019

Renato Contreras

2

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21 December 2019

4

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21 December 2019

author name string

Alejandro Soriano

3

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21 December 2019

Estanislao Silla

5

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21 December 2019

language of work or name

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publication date

3 November 2006

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21 December 2019

number of pages

10

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Biophysical Journal

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21 December 2019

92

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21 December 2019

2

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21 December 2019

430-439

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Theoretical insights in enzyme catalysis

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Designing specific protein kinase inhibitors: insights from computer simulations and comparative sequence/structure analysis

1 reference

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Probing the ATP ribose-binding domain of cyclin-dependent kinases 1 and 2 with O(6)-substituted guanine derivatives

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Free energy simulations come of age: protein-ligand recognition

1 reference

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Ligand binding affinities from MD simulations.

1 reference

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The conformational plasticity of protein kinases

1 reference

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Quantum mechanical methods for enzyme kinetics

1 reference

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Designing inhibitors of cyclin-dependent kinases

1 reference

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Inhibitor binding to active and inactive CDK2: the crystal structure of CDK2-cyclin A/indirubin-5-sulphonate

1 reference

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Computational analysis of PKA-balanol interactions

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6 June 2018

Statistical potentials and scoring functions applied to protein-ligand binding

1 reference

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Identification of novel purine and pyrimidine cyclin-dependent kinase inhibitors with distinct molecular interactions and tumor cell growth inhibition profiles

1 reference

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Preclinical and clinical development of cyclin-dependent kinase modulators

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Accommodating protein flexibility in computational drug design

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Cyclin-dependent kinase inhibitors: useful targets in cell cycle regulation

1 reference

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Indirubin, the active constituent of a Chinese antileukaemia medicine, inhibits cyclin-dependent kinases

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ATP-site directed inhibitors of cyclin-dependent kinases.

1 reference

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Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors

1 reference

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Inhibition of cyclin-dependent kinases by purine analogues: crystal structure of human cdk2 complexed with roscovitine

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Principles of CDK regulation

1 reference

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1 reference

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1 reference

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1 reference

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based on heuristic

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Identifiers

10.1529/BIOPHYSJ.106.091512

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Europe PubMed Central

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21 December 2019

PMC publication ID

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Europe PubMed Central

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21 December 2019

PubMed publication ID

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Europe PubMed Central

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21 December 2019

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