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
Publicado: 2018
Materias:
DFT
Free energy
GPU
QM/MM
TDDFT
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_22962646_v6_nMAR_p_Marcolongo
http://hdl.handle.net/20.500.12110/paper_22962646_v6_nMAR_p_Marcolongo
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_22962646_v6_nMAR_p_Marcolongo
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spelling paper:paper_22962646_v6_nMAR_p_Marcolongo2023-06-08T16:35:25Z Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code DFT Free energy GPU QM/MM TDDFT 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. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_22962646_v6_nMAR_p_Marcolongo http://hdl.handle.net/20.500.12110/paper_22962646_v6_nMAR_p_Marcolongo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic DFT
Free energy
GPU
QM/MM
TDDFT
spellingShingle DFT
Free energy
GPU
QM/MM
TDDFT
Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
topic_facet DFT
Free energy
GPU
QM/MM
TDDFT
description 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.
title Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
title_short Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
title_full Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
title_fullStr Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
title_full_unstemmed Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
title_sort chemical reactivity and spectroscopy explored from qm/mm molecular dynamics simulations using the lio code
publishDate 2018
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_22962646_v6_nMAR_p_Marcolongo
http://hdl.handle.net/20.500.12110/paper_22962646_v6_nMAR_p_Marcolongo
_version_ 1768541632928415744

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