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Smart Bioinorganic Hybrids for Nanomedicine

Total Cost €


EC-Contrib. €






 BIOINOHYB project word cloud

Explore the words cloud of the BIOINOHYB project. It provides you a very rough idea of what is the project "BIOINOHYB" about.

chemical    mechanisms    oligonucleotides    fluorescent    light    master    oxide    photocatalytic    computational    therapeutics    regarding    biocompatibility    mostly    surfaces    metallic    functionalities    photo    metal    proposes    biological    codes    inorganic    grasp    kinds    medical    assembled    sophisticated    magnetically    bioinorganic    markers    nanoparticle    theoretical    diagnosis    mechanism    details    drug    substituted    ed    requiring    ultimate    nanoscaled    magnetic    guided    horizons    assemblies    bio    oligopeptides    labelling    function    first    nanodevices    imaging    contrast    hybrid    biomolecules    anchor    activated    surface    unconventional    tethered    quantum    investigation    interplay    drugs    relatively    bioinohyb    interfaces    little    therapy    agents    opening    parallelized    physicochemical    limited    structure    nanostructures    nanohybrids    force    class    semiconducting    innovative    bind    unprecedented    components    small    electronic    potentially    principles    breakthroughs    linkers    totally    recourse    efficient    nanomedicine    desired    investigations    interaction    reference    screened    massively    capitalize   

Project "BIOINOHYB" data sheet

The following table provides information about the project.


Organization address
city: MILANO
postcode: 20126

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Italy [IT]
 Project website
 Total cost 1˙748˙125 €
 EC max contribution 1˙748˙125 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-CoG
 Funding Scheme ERC-COG
 Starting year 2016
 Duration (year-month-day) from 2016-02-01   to  2022-01-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

The use of bioinorganic nanohybrids (nanoscaled systems based on an inorganic and a biological component) has already resulted in several innovative medical breakthroughs for drug delivery, therapeutics, imaging, diagnosis and biocompatibility. However, researchers still know relatively little about the structure, function and mechanism of these nanodevices. Theoretical investigations of bioinorganic interfaces are mostly limited to force-field approaches which cannot grasp the details of the physicochemical mechanisms. The BIOINOHYB project proposes to capitalize on recent massively parallelized codes to investigate bioinorganic nanohybrids by advanced quantum chemical methods. This approach will allow to master the chemical and electronic interplay between the bio and the inorganic components in the first part of the project, and the interaction of the hybrid systems with light in the second part. The ultimate goal is to provide the design principles for novel, unconventional assemblies with unprecedented functionalities and strong impact potential in nanomedicine. More specifically, in this project the traditional metallic nanoparticle will be substituted by emerging semiconducting metal oxide nanostructures with photocatalytic or magnetic properties capable of opening totally new horizons in nanomedicine (e.g. photocatalytic therapy, a new class of contrast agents, magnetically guided drug delivery). Potentially efficient linkers will be screened regarding their ability both to anchor surfaces and to bind biomolecules. Different kinds of biomolecules (from oligopeptides and oligonucleotides to small drugs) will be tethered to the activated surface according to the desired functionality. The key computational challenge, requiring the recourse to more sophisticated methods, will be the investigation of the photo-response to light of the assembled bioinorganic systems, also with specific reference to their labelling with fluorescent markers and contrast agents.


year authors and title journal last update
List of publications.
2018 Kenji Shirai, Gianluca Fazio, Toshiki Sugimoto, Daniele Selli, Lorenzo Ferraro, Kazuya Watanabe, Mitsutaka Haruta, Bunsho Ohtani, Hiroki Kurata, Cristiana Di Valentin, Yoshiyasu Matsumoto
Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO 2 Photocatalyst
published pages: 1415-1422, ISSN: 0002-7863, DOI: 10.1021/jacs.7b11061
Journal of the American Chemical Society 140/4 2020-01-15
2018 Martina Datteo, Hongsheng Liu, Cristiana Di Valentin
Water on Graphene-Coated TiO 2 : Role of Atomic Vacancies
published pages: 5793-5804, ISSN: 1944-8244, DOI: 10.1021/acsami.7b18087
ACS Applied Materials & Interfaces 10/6 2020-01-15
2018 Gianluca Fazio, Daniele Selli, Lorenzo Ferraro, Gotthard Seifert, Cristiana Di Valentin
Curved TiO 2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects
published pages: 29943-29953, ISSN: 1944-8244, DOI: 10.1021/acsami.8b08172
ACS Applied Materials & Interfaces 10/35 2020-01-15
2017 Daniele Selli, Gianluca Fazio, Gotthard Seifert, Cristiana Di Valentin
Water Multilayers on TiO 2 (101) Anatase Surface: Assessment of a DFTB-Based Method
published pages: 3862-3873, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00479
Journal of Chemical Theory and Computation 13/8 2020-01-15
2017 Hongsheng Liu, Cristiana Di Valentin
Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking
published pages: 25736-25742, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.7b09387
The Journal of Physical Chemistry C 121/46 2020-01-15
2018 Costanza Ronchi, Daniele Selli, Waranyu Pipornpong, Cristiana Di Valentin
Proton Transfers at a Dopamine-Functionalized TiO 2 Interface
published pages: , ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b04921
The Journal of Physical Chemistry C 2020-01-15
2017 Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
published pages: 357, ISSN: 2073-4344, DOI: 10.3390/catal7120357
Catalysts 7/12 2020-01-15
2018 M Gerosa, C E Bottani, C Di Valentin, G Onida, G Pacchioni
Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments
published pages: 44003, ISSN: 0953-8984, DOI: 10.1088/1361-648X/aa9725
Journal of Physics: Condensed Matter 30/4 2020-01-15
2017 Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
Modelling realistic TiO 2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT
published pages: 164701, ISSN: 0021-9606, DOI: 10.1063/1.4994165
The Journal of Chemical Physics 147/16 2020-01-15
2018 Hongsheng Liu, Cristiana Di Valentin
Bulk-terminated or reconstructed Fe 3 O 4 (001) surface: water makes a difference
published pages: 11021-11027, ISSN: 2040-3364, DOI: 10.1039/c8nr02279h
Nanoscale 10/23 2020-01-15
2019 Hongsheng Liu, Gotthard Seifert, Cristiana Di Valentin
An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT
published pages: 94703, ISSN: 0021-9606, DOI: 10.1063/1.5085190
The Journal of Chemical Physics 150/9 2020-01-15
2016 Daniele Selli, Cristiana Di Valentin
Ab Initio Investigation of Polyethylene Glycol Coating of TiO 2 Surfaces
published pages: 29190-29201, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.6b09554
The Journal of Physical Chemistry C 120/51 2020-01-15
2016 Gianluca Fazio, Lara Ferrighi, Cristiana Di Valentin
Photoexcited carriers recombination and trapping in spherical vs faceted TiO 2 nanoparticles
published pages: 673-689, ISSN: 2211-2855, DOI: 10.1016/j.nanoen.2016.08.003
Nano Energy 27 2020-01-15

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