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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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

id	todo:paper_22962646_v6_nMAR_p_Marcolongo
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spelling	todo:paper_22962646_v6_nMAR_p_Marcolongo2023-10-03T16:40:45Z Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code Marcolongo, J.P. Zeida, A. Semelak, J.A. Foglia, N.O. Morzan, U.N. Estrin, D.A. Lebrero, M.C.G. Scherlis, D.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Marcolongo, J.P. Zeida, A. Semelak, J.A. Foglia, N.O. Morzan, U.N. Estrin, D.A. Lebrero, M.C.G. Scherlis, D.A. 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.
format	JOUR
author	Marcolongo, J.P. Zeida, A. Semelak, J.A. Foglia, N.O. Morzan, U.N. Estrin, D.A. Lebrero, M.C.G. Scherlis, D.A.
author_facet	Marcolongo, J.P. Zeida, A. Semelak, J.A. Foglia, N.O. Morzan, U.N. Estrin, D.A. Lebrero, M.C.G. Scherlis, D.A.
author_sort	Marcolongo, J.P.
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
url	http://hdl.handle.net/20.500.12110/paper_22962646_v6_nMAR_p_Marcolongo
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Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

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