PFI:AIR - TT: Automated Software for Advanced Molecular Modeling of Biomolecules and Materials

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This PFI: AIR Technology Translation project focuses on translating computational methodologies developed in the PI Dr. Slipchenko lab to the pharmaceutical formulation market to fill the need for fast and reliable predictions of polymorph structures and properties. The predictive molecular modeling of crystalline structures of drug molecules facilitates faster development of cheaper and safer drugs. Additionally, as polymorph forms are patentable, predictive computational modeling of polymorphs provides direct commercial benefit to companies developing drug formulations. The project will result in a prototype of the molecular modeling software called Simplexity. Simplexity has the following unique features: it provides a compromise between accuracy of computational predictions and consumed computational time, it simplifies computational modeling and saves user's time by employing automated computational workflows, and it is based on professionally written lightweight computer codes. As compared to the leading competing software products such as GRACE, Materials Studio and CASTEP, these features provide advantages in performance, efficacy, and cost savings. This project addresses the following technology gaps as it translates from research discovery toward commercial application. First, computer codes for periodic boundary conditions for different crystal symmetries and conformational minima search will be implemented to make computational methodology capable for polymorph screening. Then the developed computational methodology will be validated on molecules from crystal structure prediction blind tests. Additionally, graphical user interface, automated computational workflows and a job manager will be developed to make the software product competitive on a software market. Personnel involved in this project, a graduate student, a postdoctoral fellow, and undergraduate students, will receive entrepreneurship and technology translation experiences through conducting market research, interacting with potential customers, and learning to address customers' needs in a timely manner, as well as participating in Purdue-organized activities for investigators and innovators. The project engages business partners Dr. Mark Cisneros, MBA and Dr. Amanda Thompson, MBA, who will provide support, guidance and services through business formation, business plan development, financial model development and initial operational and administrative tasks, related to this project.