info:eu-repo/semantics/article
Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
Fecha
2018-03Registro en:
Marcolongo, Juan Pablo; Zeida Camacho, Ari Fernando; Semelak, Jonathan Alexis; Foglia, Nicolás Oscar; Morzan, Uriel; et al.; Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code; Frontiers Media SA; Frontiers in Chemistry; 6; MAR; 3-2018; 1-10
2296-2646
CONICET Digital
CONICET
Autor
Marcolongo, Juan Pablo
Zeida Camacho, Ari Fernando
Semelak, Jonathan Alexis
Foglia, Nicolás Oscar
Morzan, Uriel
Estrin, Dario Ariel
González Lebrero, Mariano Camilo
Scherlis Perel, Damian Ariel
Resumen
In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.