Molecular Advances in Bioinformatics Analysis of Protein Properties

Dear Colleagues,

The paradigm of sequence–structure relationships was introduced more than half a century ago and has since been associated with the functions carried by proteins. However, an incomplete understanding of protein sequence–structure–function relationships leads to many difficulties for prediction methods. The highly complex nature of these relationships is a consequence of the interaction between physics and evolution, which has been studied using a wide range of experimental and theoretical techniques. In addition, this paradigm has become more complex by taking into account the dynamics of proteins, an essential element for understanding their functions, along with the pathological problems that may be associated with them.

This Special Issue will therefore deal with the study of this entire sequence–structure–function–dynamics paradigm of proteins, which can range from the most sophisticated sequence analyses to the conservation of essential residues, the dynamics of proteins through both atomistic and simplified approaches (coarse-grained, normal modes, etc.) or quantum analyses. However, the ultimate goal of these studies must be the biological question being asked and the link with experimental data.

A large number of approaches can therefore be implemented, ranging from complex phylogeny, co-evolution, coalescence, classical or accelerated dynamics approaches, docking questions with other proteins, small ligands, questions predicting properties from the sequence with deep learning approaches, etc., and this list is not exhaustive.

Prof. Dr. Alexandre G. De Brevern
Guest Editor

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• protein properties
• bioinformatics
• structural bioinformatics
• next-generation sequence
• drug design
• deep learning
• phylogeny
• protein functions
• molecular modeling
• molecular docking
• molecular dynamics