Unveiling Protein Functions, Dynamics and Interactions in Health and Disease Using Experimental and Theoretical Approaches

Dear Colleagues,

In the last years, important scientific results have been obtained thanks to the application of approaches and techniques coming from the most diverse branches of science, sometimes very far from each other. This is particularly true for the biological sciences, in which, for example, the use of computational techniques to support experimental data, and vice versa, has been a fruitful strategy in a large number of studies. In this scenario, the study of proteins features such as the interplay between their structure/dynamics and function, and their intermolecular interactions, both in health and diseases, acquires a key role.

Frequently, the sole experimental results, even if combining different disciplines, do not provide a clear understanding of a complex biological problem. In particular, in the study of proteins function, some key questions can arise, for instance, concerning the role of mutations or of conformational changes of proteins structure associated with a specific cellular function. The use of standard or advanced theoretical approaches (i.e., classical molecular dynamics, molecular docking or enhanced sampling approaches) can help both the comprehension of experimental data or, in turn, can better guide the design of future experiments.

The aim of this Special Issue is to bridge the gap sometimes existing among different approaches that are exploited for a common purpose, i.e., understanding and describing different functional-dynamical features of proteins in specific physiological and pathological conditions. A multi-disciplinary collection including molecular biology, structural biology, biophysics, biochemistry, bioinformatics and computational chemistry is the scope of this issue.

In this context, this collection aims at reporting current experimental and computational trends in the field of proteins functions, interactions and dynamics. In this Special Issue, original research articles, Reviews, and Perspectives are welcome. Research areas may include (but not limited to) the following:

(i) Understanding the structural, dynamical and functional role of point mutations

(ii) Conformational changes of proteins linked to their function

(iii) Protein-proteins, protein-nucleic acids and protein-ligand interactions in health and diseases

(iv) Protein design and engineering for biomedical applications

I look forward to receiving your contributions.

Dr. Daniele Di Marino
Dr. Cristina Maracci
Dr. Alice Romagnoli
Dr. Stefano Motta
Guest Editors

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