Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió acceptadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/175734
Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
We present the mathematical derivation and the computational implementation of the analytical geometry derivatives for a polarizable QM/MM model (QM/MMPol). In the adopted QM/MMPol model, the focused part is treated at QM level of theory, while the remaining part (the environment) is described classically as a set of fixed charges and induced dipoles. The implementation is performed within the ONIOM procedure, resulting in a polarizable embedding scheme, which can be applied to solvated and embedded systems and combined with different polarizable force fields available in the literature. Two test cases characterized by strong hydrogen-bond and dipole-dipole interactions, respectively, are used to validate the method with respect to the nonpolarizable one. Finally, an application to geometry optimization of the chromophore of Rhodopsin is presented to investigate the impact of including mutual polarization between the QM and the classical parts in conjugated systems.
Matèries (anglès)
Citació
Citació
CAPRASECCA, Stefano, JURINOVICH, Sandro, VIANI, Lucas, CURUTCHET BARAT, Carles e., MENNUCCI, Benedetta. Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation. _Journal of Chemical Theory and Computation_. 2014. Vol. 10, núm. 4, pàgs. 1588-1598. [consulta: 24 de gener de 2026]. ISSN: 1549-9618. [Disponible a: https://hdl.handle.net/2445/175734]