Descrizione del progetto
Nuovi strumenti potrebbero prevedere in modo affidabile il ciclo vitale della polarizzazione degli spin nucleari magnetici
Un grande vantaggio della risonanza magnetica nucleare è la durata relativamente lunga degli stati di spin nucleare eccitati, che consentono una comprensione più profonda del comportamento e del movimento delle sostanze chimiche. Ad oggi, non esiste un metodo per prevedere in modo affidabile i cicli vitali di stati di lunga durata, che possono variare da pochi minuti a ore. Per di più, la probabilità di trovare le molecole che possano fungere da fari nella risonanza magnetica si basa su congetture. Il progetto NuMagLongRx, finanziato dall’UE, prevede di sviluppare strumenti computazionali avanzati per agevolare la progettazione di fari per risonanza magnetica in grado di preservare la polarizzazione di spin per molte ore. Tutti gli strumenti saranno open source e supportati da documentazione, workshop, video didattici, post sui social media ed esempi online.
Obiettivo
This project will develop computational tools that are critical in pushing forward the science of long-lived states (LLS) and their utilization as magnetic resonance beacons (MRB). The MRB support hyperpolarized nuclear spin order for long times (from few minutes to hours) and can generate enormously enhanced nuclear magnetic resonance (NMR) signals under a specific biochemical or physicochemical stimulus.
Presently, no method exists to reliably predict the LLS lifetimes and the molecules that can function as MRB have been found based only on an educated guess. An algorithm that accurately predicts LLS lifetimes will allow the design of MRB with a specific purpose, and to extend the present record of LLS lifetime to the scale of many hours. The latter will allow MRB to be hyperpolarized in a remote site and transported to the place of use for spectroscopic and imaging investigations.
The computational tools will be disseminated as a free-to-use software package, supported by documentation, workshops, instructional videos, social media posts, and online examples. The package is developed with special attention given to the fact that most of the users will not be experts in computational sciences or theoretical chemistry. The software combines molecular dynamics simulations and quantum chemical calculations in multiscale to produce propagators of the magnetization dynamics. Also, new electronic structure method will be developed to allow the inclusion of all relevant interaction mechanisms. It will include analysis tools to determine the processes and interaction mechanisms that govern LLS relaxation. The software will be experimentally optimized and applied to design MRB that are able to sustain extended LLS lifetimes.
Campo scientifico
Parole chiave
Programma(i)
Argomento(i)
Meccanismo di finanziamento
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinatore
SO17 1BJ Southampton
Regno Unito