H2020Индивидуална стипендия2020–2022

NuMagLongRx · Nuclear magnetic long-lived state relaxation

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2020-07-01 → 2022-06-30
Финансиране от ЕС: 212 934 €
Участници: 1
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Ядрените магнитни състояния с дълъг живот се анализират чрез симулации на молекулярното движение и взаимодействията между спиновете. Това помага за създаването на магнитни маркери, които усилват сигналите при ядрено-магнитен резонанс при специфични химични или биологични стимули.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Nuclear magnetic long-lived state relaxation

The project aimed to develop simulation methodology and tools for understanding long-lived nuclear singlet state (LLS) relaxation. The LLS can potentially be utilized as magnetic resonance beacons (MRB) that can hold hyperpolarized nuclear spin order for long times and generate enormously enhanced nuclear magnetic resonance (NMR) signals under a specific biochemical or physicochemical stimulus. The LLS are protected against many of the mechanisms that govern relaxation occurring in the conventional nuclear magnetic resonance (NMR) experiments. In addition to the conventional mechanisms, the simulation tool developed in this project includes interactions between the nuclear spins and the internal molecular angular velocities. This new mechanism is referred to as spin nuclear motion (SNM) in this project. This mechanism has been proposed as a potential mechanism to explain LLS relaxation by the host group, and developing tools to understand this mechanism is an important motivation for this project. The overall objectives of this project were: 1) to develop a methodology for quantum chemical calculation of the interaction parameters for the new mechanism. 2) to develop a set of tools to simulate and analyze molecular and spin dynamics in flexible molecules and extract the LLS lifetimes. 3) to synthesize and validate target molecules able to singlet state lifetimes using the model developed in this project.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

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.

Оригинален текст от CORDIS (на английски).

Участници

UNIVERSITY OF SOUTHAMPTON · SOUTHAMPTONКоординаторОбединеното кралство