Cloud-based simulation of the optical properties of dyes for the design of time-temperature integrators

 

Time-temperature integrators (TTIs) are devices for recording the thermal history of products. They are used to monitor the storage conditions of perishable products. These devices are used in the pharmaceutical sector encompassing antibiotics, vaccines and monoclonal antibodies. Scriba is an Italian SME operating in the field of micro and nano-fabrication to develop TTIs. The goal of this Case Study is to enable the selection of materials for TTIs. This will be done by simulating the optical properties of dyes, based on the combined use of quantum-chemistry calculations and molecular-dynamics. The resulting Cloud-based-HPC service will be available to end-users with little or no experience in molecular modelling, who wish to design TTIs.

Scriba Nanotecnologie is an Italian SME in the field of micro and nano-fabrication. They develop and produce cost-effective solutions for smart packaging and health. In particular, they are a manufacturer of time-temperature integrators (TTIs) for pharmaceutical use. Much of their research time is thus spent investigating and selecting the correct thermosensitive materials for these products. This is a large market, with forecasted sales by Scriba of up to seven million sensors within the next three years, so there is a significant benefit to the company in improving the efficiency of the discovery and design process.

 

 

Using Cloud-based HPC, it is possible to greatly accelerate the materials discovery process by simulating the optical properties of different materials, based on the combined use of quantum-chemistry calculations and molecular-dynamics. The cloud interface allows the end-user an easy workflow to pilot computationally intensive molecular dynamics simulations, in order to determine the desired optical properties of the TTI material. The resulting Cloud-based-HPC service will be available to end-users with little or no experience in molecular modelling. The ability to offer Product Customization-as-a-Service will allow SMEs like Scriba to achieve higher productivity and expand within the market.

 

 

Project:
Fortissimo

Partners:
Scriba Nanotecnologie srl, CINECA, UNIVAQ, UNIMORE

Sector
Pharmaceutical

Keywords
High-Perfomance Computing

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