Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

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...

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Detalles Bibliográficos
Autores principales: Marcolongo, J.P., Zeida, A., Semelak, J.A., Foglia, N.O., Morzan, U.N., Estrin, D.A., Lebrero, M.C.G., Scherlis, D.A.
Formato: JOUR
Materias:
DFT
Free energy
GPU
QM/MM
TDDFT
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_22962646_v6_nMAR_p_Marcolongo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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. © 2018 Marcolongo, Zeida, Semelak, Foglia, Morzan, Estrin, González Lebrero and Scherlis.

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