AUTHOR=Marcolongo Juan P. , Zeida Ari , Semelak Jonathan A. , Foglia Nicolás O. , Morzan Uriel N. , Estrin Dario A. , González Lebrero Mariano C. , Scherlis Damián A. 

TITLE=Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

JOURNAL=Frontiers in Chemistry

VOLUME=6

YEAR=2018

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2018.00070

DOI=10.3389/fchem.2018.00070

ISSN=2296-2646

ABSTRACT=<p>In this work we present the current advances in the development and the applications of <italic>LIO</italic>, 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.</p>