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Pregled bibliografske jedinice broj: 831025

Nonadiabatic QM/MM dynamics: Technical details


Novak, Jurica; Mališ, Momir; Došlić, Nađa
Nonadiabatic QM/MM dynamics: Technical details // Reactivity of highly excited and highly charged molecules
Port-en-Bessin-Huppain, Francuska, 2014. (poster, međunarodna recenzija, sažetak, znanstveni)


Naslov
Nonadiabatic QM/MM dynamics: Technical details

Autori
Novak, Jurica ; Mališ, Momir ; Došlić, Nađa

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
Reactivity of highly excited and highly charged molecules

Mjesto i datum
Port-en-Bessin-Huppain, Francuska, 24.-27.02.2014

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
QM/MM; nonadiabatic dynamics; retinal
(QM/MM; neadijabatska dinamika; retinal)

Sažetak
Internal conversion, isomerization and electron transfer are examples of ultrafast processes of polyatomic molecules where the nonadiabatic coupling of electronic and nuclear degrees of freedom cannot be neglected. Dynamics of the nuclei is treated within classical molecular dynamics, while forces acting on them are calculated 'on the fly' by ab initio methods. Implementation of nonadiabatic dynamics within the hybrid ONIOM scheme has enabled us to explore the photochemistry of biologically interesting molecules. The all-trans protonated Schiff base of retinal (at-PSBR) is the chromophore of bacteriorhodopsin. The light triggered isomerization of the chromophore in solution is significantly slower, less effective and less specific than in the protein pocket. We have used nonadiabatic dynamics simulations based on TDDFT to investigate the reaction in various solvents. The analysis of nonadiabatic dynamics trajectories point to the mechanism responsible for the loss of efficiency.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove
Institut "Ruđer Bošković", Zagreb