• ERC

SEMISOFT: A web-platform interfaced software for spectroscopic molecular characterization and early diagnosis of Parkinson's disease

The web-platform

The goal of this proposal is the production of the SEMISOFT software and an associate web platform for spectroscopic molecular characterization and early diagnosis of Parkinson’s disease. SEMISOFT will be designed to decipher complex IR/Raman spectra which are currently hampering development of new clinical protocols and other technological advances. This will be achieved upon implementation of the innovative semiclassically approximate quantum dynamics methods, developed in the parent ERC-CoG SEMICOMPLEX project, which allow for a simplification of complex spectra and unprecedented quantum mechanical accuracy. To further increase the level of accuracy in SEMISOFT simulations, a new machine-learning based force field for biological systems will be developed and incorporated in the software. The SEMISOFT web platform will be accessible to non-expert users from any browser without desktop installation and based on a flexible drop-down menu instructing the user step by step. The user will be able to reproduce IR/Raman spectra and identify molecular species in gas, liquid, or solid state. The web platform will find immediate application in a “freemium” version thanks to an industrial partner laboratory whose goal is to find biomarkers of Parkinson’s disease in human saliva. This pilot test will allow the team to tune the web platform for future commercialization. An analysis of economic, social and market prospects will be performed to define a value proposition and an appropriate business model, by comparing the feasibility and relative impact of licensing, paid access through a user account, and spin-off. The definition of an appropriate intellectual property protection strategy will be also part of the project. SEMISOFT is expected to have a long-term impact too. Raman and related spectroscopies are widespread in laboratories for chemical characterization and this computational tool will boost spectroscopy applications in material, physics and chemical sciences.

Publications

G. Botti, M. Ceotto, R. Conte*, "Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations", J. Phys. Chem. Lett., 14, (40) 8940-8947 (2023)

M. Gandolfi, M. Ceotto*, "Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings", J. Chem. Theory Comput., 19, (18) 6093-6108 (2023)

D. Barbiero, G. Bertaina, M. Ceotto, R. Conte*, "Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region", J. Chem. Phys. A, 127, (30) 6213-6221 (2023)

R. Conte*, C. Aieta, G. Botti, M. Cazzaniga, M. Gandolfi, C. Lanzi, G. Mandelli, D. Moscato, M. Ceotto*, "Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities", Theoretical Chemistry Accounts, 142, (5) 1-11 (2023)