I-Corps: Automated Software for Modeling of Linear and Non-linear Optical Properties

Purdue University, West Lafayette IN

Investigators

Abstract

Development of robust computational models and methods is a necessary step for advances in design and engineering of biomolecules and materials with desired optical and imaging-related properties. However, molecular simulations nowadays become increasingly more complicated and often involve a combination of techniques: molecular dynamics, Monte Carlo, molecular and quantum mechanics tools are integrated to provide an accurate physical picture of realistic systems. Integrating these tools is associated with many technical difficulties, including interoperability, interfacing and exchanging the data, and data analysis. Currently, most of these data-management tasks are performed by hand, which results in high human costs of computational modeling. In this project a software product is proposed that facilitates complicated computational modeling of optical and imaging properties of biomolecules and materials with less human involvement. The developed product is expected to dramatically lower the barrier to perform state-of-the-art simulations that are currently accessible only for the experts in the field. Thus, the new product ameliorates the quality of the computational modeling, while optimizing human time and involvement. The goal of this project is to deliver to the market a computational software that helps users in both academia and industry to set-up and automate computations pertaining to their research, as well as maintain, organize and analyze the data, and share the data with colleagues. The software product is expected to provide unique opportunities for computing a variety of optical and imaging-related properties (one- and two-photon absorption and emission spectra, Raman cross-sections, polarizabilities and other non-linear properties) of biomarkers and imaging probes in realistic systems, thus facilitating development of these fields and strengthening interplay between experimental and computational research. This I-Corps team will conduct interviews to see if the intended initial product will find a market need that can be met via various delivery channels including a "software as a service" business model, also known as cloud computing, which could include charging subscription fees for using the software. The team's thought of a first potential user group with a need for the proposed software are researchers developing near-IR dyes, working with single-molecule spectroscopy techniques, FRET spectroscopy, and bio-imaging techniques. The team intends to connect with individuals and entities in this group to see how they currently meet their needs in this area, and if they are satisfied by the solutions currently available to them. The team will extend beyond this initial group of researchers to see if other and larger groups of potential users in a variety of industries are using simulation software, and if their needs have the potential to be met with our intended product. The team will use the information gathered to help make the decision about whether to license the proposed technology, or pursue a route to a startup..