Nanoparticle functionalization is a modern strategy in nanotechnology to build up devices for several applications. Modeling fully decorated metal oxide nanoparticles of realistic size (few nanometers) in an aqueous environment is a challenging task. In this work, we present a case study relevant for solar-light exploitation and for biomedical applications, i.e., a dopamine-functionalized TiO2 nanoparticle (1700 atoms) in bulk water, for which we have performed an extensive comparative investigation with both MM and QM/MM approaches of the structural properties and of the conformational dynamics. We have used a combined multiscale protocol for a more efficient exploration of the complex conformational space. On the basis of the results of this study and of some QM and experimental data, we have defined strengths and limitations of the existing force field parameters. Our findings will be useful for an improved modeling and simulation of many other similar hybrid bioinorganic nanosystems in an aqueous environment that are pivotal in a broad range of nanotechnological applications.

Siani, P., Motta, S., Ferraro, L., Dohn, A., Di Valentin, C. (2020). Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(10), 6560-6574 [10.1021/acs.jctc.0c00483].

Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description

Siani, Paulo;Motta, Stefano;Ferraro, Lorenzo;Di Valentin, Cristiana
2020

Abstract

Nanoparticle functionalization is a modern strategy in nanotechnology to build up devices for several applications. Modeling fully decorated metal oxide nanoparticles of realistic size (few nanometers) in an aqueous environment is a challenging task. In this work, we present a case study relevant for solar-light exploitation and for biomedical applications, i.e., a dopamine-functionalized TiO2 nanoparticle (1700 atoms) in bulk water, for which we have performed an extensive comparative investigation with both MM and QM/MM approaches of the structural properties and of the conformational dynamics. We have used a combined multiscale protocol for a more efficient exploration of the complex conformational space. On the basis of the results of this study and of some QM and experimental data, we have defined strengths and limitations of the existing force field parameters. Our findings will be useful for an improved modeling and simulation of many other similar hybrid bioinorganic nanosystems in an aqueous environment that are pivotal in a broad range of nanotechnological applications.
Articolo in rivista - Articolo scientifico
QM/MM, molecular dynamics, TiO2, dopamine
English
3-set-2020
2020
16
10
6560
6574
reserved
Siani, P., Motta, S., Ferraro, L., Dohn, A., Di Valentin, C. (2020). Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(10), 6560-6574 [10.1021/acs.jctc.0c00483].
File in questo prodotto:
File Dimensione Formato  
acs.jctc.0c00483.pdf

Solo gestori archivio

Tipologia di allegato: Publisher’s Version (Version of Record, VoR)
Dimensione 5.6 MB
Formato Adobe PDF
5.6 MB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/287955
Citazioni
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
Social impact