MoBioTools: a toolkit to setup quantum mechanics/molecular mechanics calculations

• Published in: Journal of Computational Chemistry
• Main Authors: Cárdenas, Gustavo, Lucia Tamudo, Jesús, Mateo de la Fuente, Henar, Palmisano, Vito F., Anguita Ortiz, Nuria, Ruano, Lorena, Pérez Barcia, Alvaro, Díaz-Tendero Victoria, Sergio, Mandado, Marcos, Nogueira Pérez, Juan José
• Other Authors: UAM. Departamento de Química
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2022
• Subjects: Active Space; Electrostatic Embedding; Energy Decomposition Analysis; Molecular Dynamics; Open-source QM/MM software; Photochemistry; Reduction Potentials; Química; Orca
• Online Access: http://hdl.handle.net/10486/705772

We present a toolkit that allows for the preparation of QM/MM input files from a conformational ensemble of molecular geometries. The package is currently compatible with trajectory and topology files in Amber, CHARMM, GROMACS and NAMD formats, and has the possibility to generate QM/MM input files for Gaussian (09 and 16), Orca (≥4.0), NWChem and (Open)Molcas. The toolkit can be used in command line, so that no programming experience is required, although it presents some features that can also be employed as a python application programming interface. We apply the toolkit in four situations in which different electronic-structure properties of organic molecules in the presence of a solvent or a complex biological environment are computed: the reduction potential of the nucleobases in acetonitrile, an energy decomposition analysis of tyrosine interacting with water, the absorption spectrum of an azobenzene derivative integrated into a voltage-gated ion channel, and the absorption and emission spectra of the luciferine/luciferase complex. These examples show that the toolkit can be employed in a manifold of situations for both the electronic ground state and electronically excited states. It also allows for the automatic correction of the active space in the case of CASSCF calculations on an ensemble of geometries, as it is shown for the azobenzene derivative photoswitch case Spanish Ministry of Science and Innovation; MCIN/AEI, Grant/Award Numbers: PID2020-117806GA-I00, PID2019-110091GB-I00; María de Maeztu, Grant/Award Number: CEX2018-000805-M; Comunidad de Madrid, Grant/Award Number: 2018-T1/BMD-10261; Xunta de Galicia, Grant/Award Number: GRC2019/24; the European Social Fund; Spanish Ministry of Education and Vocational Training, Grant/Award Number: FPU19/02292; Universidade de Vigo, Grant/Award Number: PREUVIGO-21; Universidad Autonoma de Madrid