INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
Autor/es:
SEMELAK, JONATHAN A.; ESTRIN, DARIO A.; MARCOLONGO, JUAN P.; FOGLIA, NICOLÁS O.; LEBRERO, MARIANO C. GONZÁLEZ; ZEIDA, ARI; MORZAN, URIEL N.; SCHERLIS, DAMIÁN A.
Revista:
Frontiers in Chemistry
Editorial:
Frontiers Media S. A
Referencias:
Año: 2018 vol. 6 p. 1 - 1
ISSN:
2296-2646
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.