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

稳健的计算模型和方法的发展是一个必要的步骤，在设计和工程的生物分子和材料所需的光学和成像相关的性能。然而，如今的分子模拟变得越来越复杂，并且通常涉及多种技术的组合：分子动力学、蒙特卡罗、分子和量子力学工具被集成以提供现实系统的准确物理图像。集成这些工具涉及许多技术难题，包括互操作性、数据接口和交换以及数据分析。目前，大多数数据管理任务都是手工执行的，这导致计算建模的人力成本很高。在这个项目中，提出了一个软件产品，便于复杂的生物分子和材料的光学和成像特性的计算建模与较少的人的参与。开发的产品预计将大大降低障碍，以执行目前只有该领域的专家才能访问的最先进的模拟。因此，新产品改善了计算建模的质量，同时优化了人类的时间和参与。该项目的目标是向市场提供一个计算软件，帮助学术界和工业界的用户建立和自动化与他们的研究有关的计算，以及维护，组织和分析数据，并与同事共享数据。预计该软件产品将为计算现实系统中生物标志物和成像探针的各种光学和成像相关特性（单光子和双光子吸收和发射光谱、拉曼截面、极化率和其他非线性特性）提供独特的机会，从而促进这些领域的发展，加强实验研究和计算研究之间的相互作用。这个I-Corps团队将进行采访，看看预期的初始产品是否会找到可以通过各种交付渠道满足的市场需求，包括“软件即服务”的商业模式，也称为云计算，其中可能包括对使用软件收取订阅费。该团队认为，第一个潜在的用户群需要拟议的软件是研究人员开发近红外染料，与单分子光谱技术，FRET光谱和生物成像技术。该团队打算与该群体中的个人和实体建立联系，以了解他们目前如何满足这一领域的需求，以及他们是否对目前可用的解决方案感到满意。该团队将扩展到最初的研究人员之外，看看各个行业的其他和更大的潜在用户群体是否正在使用模拟软件，以及他们的需求是否有可能通过我们的预期产品得到满足。该团队将利用收集到的信息来帮助决定是否许可拟议的技术，或寻求创业路线。

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..