Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory

ABSTRACT: We report a combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics and time-dependent density functional (TDDFT) study of metal-mediated deoxyribonucleic acid (M-DNA) nanostructures. For the Ag+-mediated guanine tetramer, we found the maug-cc-pvdz basis set to be suffici...

Full description

Autores:

López Acevedo, Olga Lucía
Makkonen, Esko
Rinke, Patricio
Chen, Xi

Tipo de recurso:

Article of investigation

Fecha de publicación:

2018

Institución:

Universidad de Antioquia

Repositorio:

Repositorio UdeA

Idioma:

eng

OAI Identifier:

oai:bibliotecadigital.udea.edu.co:10495/30419

Acceso en línea:

https://hdl.handle.net/10495/30419

Palabra clave:

ADN
DNA
Plata - química
Silver - chemistry
Dicroismo Circular
Circular Dichroism
Simulación de Dinámica Molecular
Molecular Dynamics Simulation
Nanoestructuras - química
Nanostructures - chemistry
Teoría cuántica
Quantum Theory

Rights

openAccess

License

http://creativecommons.org/licenses/by/2.5/co/