Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Maskanaarrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
Maskana
Article . 2017
Data sources: DOAJ
addClaim

Clasificación vía aprendizaje automático de conformaciones moleculares en estructuras teloméricas

Authors: Daniela A Barragán R.; Robert A Cazar; Miguel A Mendez;

Clasificación vía aprendizaje automático de conformaciones moleculares en estructuras teloméricas

Abstract

ABSTRACT A great number of studies have been published on the area of small molecules bound to telomeric sequences that fold on a non-cannonical DNA structure known as G-quadruplex structure. The study of these structures has been driven for its potential as targets for drug development. Furthermore, G-quadruplex structures have been identified in other sequences of importance through all the genome. Within the different studies two main models have been used: the human telomeric sequence and the oxytricha, tetrahymena telomeric sequence. Both cases are used as models for computational studies and in vitro essays. Here we study the trajectory generated from an atomistic molecular dynamic simulation to obtain the amount of flexibility and mobility of these model structures. We used data mining and classification tools (i.e. k nearest neighbor method) to identify automatically subpopulations of structures within the simulation. We found the most populated conformations and we discuss the structural findings. Keywords: DNA, molecular dynamic, G- Quadruplex, classification, data mining, k nearest neighbor. RESUMEN Un gran número de estudios han sido publicados en el área de pequeñas moléculas unidas a secuencias teloméricas que se pliegan en estructura no convencionales de AD denominadas estructuras G- Cuádruple. El estudio de estas estructuras ha sido motivado por su potencial utilidad como blancos para desarrollo de fármacos. Además, las estructuras G- Cuádruples han sido identificadas en otras secuencias de importancia a lo largo de todo el genoma. Dentro de los diversos estudios se han utilizado dos modelos: la secuencia telomérica humana y las secuencia telomérica el Oxytricha, Tetrahymena. Ambos han sido empleados como modelos para estudios computacionales y ensayos in vitro. Aquí estudiamos la trayectoria generada a partir de las simulaciones de dinámica molecular atomística para obtener la cantidad de flexibilidad y movilidad de estas estructuras modelos. Utilizamos herramientas de clasificación (es decir, método del vecino cercano k) y minería de datos. Encontramos las conformaciones más pobladas y discutimos los hallazgos estructurales. Palabras clave: ADN, simulación molecular, G cuádruple, clasificación, minería de datos, vecino cercano k.

Keywords

Social sciences (General), H1-99, Q1-390, Science (General)

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
gold