Researchers from the group Structural Bioinformatics, Modeling and Biological Mechanisms (Model3DBio) at ICVV are leading the project BIOMODELPROT, funded by Spanish National Research Agency under the framework of the 2022 Call "Proyectos de Generación de Conocimiento" of the State Plan for Scientific and Technical Research and Innovation 2021-2023.
The main goal of this proposal is the development of new computational methods combining artificial intelligence (AI) and mechanistic approaches for modeling the structure and energy of protein interactions, interpret the impact of mutations, and describe population dynamics. These computer methods have a clear applicability to systems of biological and biotechnological interest and are oriented to solve specific problems in the scientific community, to help researchers to address relevant societal challenges.
In recent years, AI-based methods are changing the paradigm in protein structure prediction. Deep learning methods are now able to model the structure of individual proteins with impressive accuracy, and have made huge progress in the modeling of complexes. The use of AI-based methods is facilitating modeling of protein interactions at proteomic scale, so now it is the time to extend current research to multi-scale modeling, from molecular to cells to population level.
The project will apply computational methodology to the study of functional mechanisms of the impact of dietary polyphenols in health and well-being with a particular focus on aging-related diseases, like cancer, atherosclerosis, neurodegenerative diseases and osteoporosis. The ultimate goal will be testing, identifying and further developing compounds with in vitro activity in molecular pathways related to these diseases.
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