Accurate Computational Tools for Biomolecular Vibrational Spectroscopy (ActBio)

Objetivo

Vibrational spectroscopy has evolved into many branches and proved to be increasingly efficient in studies of biomolecules and their functions in living organisms. To further increase its potential, in this project we will develop and apply user-friendly tools (ActBio) for simulation of the spectra beyond the harmonic level. We will focus on vibrational optical activity (VOA), because this spectroscopy reveals unique information about chiral molecules. Thanks to the recent instrumental developments in the hosting institute, nonfundamental bands can be captured with a high precision, and the simulation methods for these complex bands will help us to understand many molecular properties.
The project tightly combines both experiment and the theory, based world-recognized expertise in this field of the hosting institute and secondment laboratories. I will receive experimental training, further develop the extended perturbational approach to deal with the challenges of complicated biomolecular systems, such as large amplitude motions and solvent effects in polar and flexible molecules. Melanocyte-inhibiting factor is selected as a testing system for the developed computational models and protocols. In summary, ActBio will deliver accurate theoretical basis for spectroscopic biomolecular studies and will provide us with knowledge of molecular behavior needed for applications in chemistry, medicine, and biology.

Ámbito científico (EuroSciVoc)

CORDIS clasifica los proyectos con EuroSciVoc, una taxonomía plurilingüe de ámbitos científicos, mediante un proceso semiautomático basado en técnicas de procesamiento del lenguaje natural. Véase: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.

• ciencias naturalesciencias biológicasbioquímicabiomoléculas
• ciencias naturalesciencias físicasópticaespectroscopia

Palabras clave

• Vibrational Optical Activity
• Anharmonicity
• Vibrational Spectroscopy
• Chirality
• Molecular Modeling
• Vibrational Circular Dichroism
• Raman Optical Activity
• Vibrational Perturbation Theory

Programa(s)

• HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme

Tema(s)

• HORIZON-MSCA-2022-PF-01-01 - MSCA Postdoctoral Fellowships 2022

Convocatoria de propuestas

(se abrirá en una nueva ventana) HORIZON-MSCA-2022-PF-01

Régimen de financiación

Coordinador

Socios (2)