Nanoinformatics:
Spanning Scales, Systems
and Solutions

Beilstein Nanotechnology Symposium 2022

October 11 – 13, 2022

Hotel Jagdschloss Niederwald, Rüdesheim, Germany

 

Scientific Committee:

Iseult Lynch / University of Birmingham

Georgia Melagraki / Hellenic Military Academy

Nanoinformatics (as an offshoot of chemoinformatics) refers to the combination of physical chemistry and materials theory with computer science’s in silico approaches to address key questions such as the prediction of materials functionality, fate in the environment, toxicity or therapeutic ability, recyclability and more. As the properties of nanomaterials themselves span several scales, from electronic, atomistic, mesoscopic to continuum, and are highly dynamic and context dependent (i.e., interact with and are transformed by their surroundings as well as impacting on their surroundings), they introduce new challenges for naming, describing and representing, and require the combination of physics-based and data-driven modelling approaches. This symposium will highlight current advances towards prediction of nanomaterials interactions with living systems and the environment.

The symposium will cover the whole range of nanoinformatics, from construction of in silico nanomaterials for simulation of their interactions with biomolecules, membranes, cells and organisms and integration into complex product matrices, through development of nanomaterials descriptors and their use in prediction of nanomaterials exposure, mechanisms of biological activity, hazard and risk assessment, to integration of models for different end-points including sustainability, recyclability, insurance, and mechanistic considerations into IATA, meta-models or multi-criteria optimisation models to simultaneously balance materials functionality, safety and sustainability. The major players in this exciting and diverse field will provide cutting edge overviews of their respective scientific domains.

The symposium will take place at the Hotel Jagdschloss Niederwald, a castle which was built in 1764, on top of the Rheingau heights of Rüdesheim near Frankfurt am Main, Germany. The program will be designed specifically to allow sufficient time for discussions and a stimulating exchange of thoughts and ideas. This symposium also provides young scientists the opportunity to present their latest research results with a poster.

Aspects covered

/ Materials modelling

/ Mesoscopic and multiscale modelling

/ Nanomaterials descriptors and structural representation

/ Artificial intelligence including machine learning / deep learning

/ Physics-based models

/ Data-driven models

/ Quantitative adverse outcome pathways (of materials)

/ Toxicogenomics modelling (of materials)

/ Release, exposure, and fate modelling (of materials)

/ Integrated approaches to testing and assessment (of materials)

/ Read across

/ Risk assessment modelling (of materials)

/ Insurance modelling (of materials)

/ Sustainability modelling of materials / recycling

/ Consensus models and multi-criteria optimisation models (for materials)

/ Nanomaterials databases

/ Nanoinformatics software and web applications services

Confirmed Speakers

 

Antreas Afantitis / NovaMechanics Ltd, Nicosia, Cyprus

Pietro Asinari / National Institute of Metrological Research, Turin, Italy

Miguel A. Bañares / CSIC, Spain

Yoram Cohen / University of California, Los Angeles, USA

M. Natália D.S. Cordeiro / University of Porto, Portugal

Mark Cronin / Liverpool John Moores University, UK

Agnieszka Gajewicz-Skretna / University of Gdańsk, Poland

 

Dario Greco / Tampere University, Finland

Vladimir Lobaskin / University College Dublin, Ireland

Iseult Lynch / University of Birmingham, UK

Diego S.T. Martinez / Brazilian Center for Research in Energy and Materials, Brazil

Georgia Melagraki / Hellenic Military Academy, Greece

Francesco Mercuri / CNR, Bologna, Italy

Michael Nolan / University College Cork, Ireland

 

 

Penny Nymark/ Karolinska Institute, Sweden

Tomasz Puzyn / University of Gdańsk, Poland

Kunal Roy / Jadavpur University, India

Stefano Sanvito / Trinity College Dublin, Ireland

Alexander Tropsha / The University of North Carolina at Chapel Hill, USA

Korin Wheeler / Santa Clara University, USA

Egon L. Willighagen / Maastricht University, Netherlands