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

MARCOLONGO, JUAN P.; ZEIDA, ARI; SEMELAK, JONATHAN A.; FOGLIA, NICOLÁS O.; MORZAN, URIEL N.; ESTRIN, DARIO A.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.

Frontiers in Chemistry

Frontiers Editorial Office

Lugar: Lausanne; Año: 2018 vol. 6

In this work we present the current advances in the development and the applicationsof LIO, a lab-made code designed for density functional theory calculations in graphicalprocessing units (GPU), that can be coupled with different classical molecular dynamicsengines. This code has been thoroughly optimized to perform efficient moleculardynamics simulations at the QM/MM DFT level, allowing for an exhaustive samplingof the configurational space. Selected examples are presented for the description ofchemical reactivity in terms of free energy profiles, and also for the computation ofoptical properties, such as vibrational and electronic spectra in solvent and proteinenvironments.