Dear Colleagues, 

In biology, allostery plays an essential role in controlling complex biochemical processes. Computational approaches combined with experiments are essential in unveiling its multiple characteristics from a physicochemical point of view and its deep involvement in the complexity of living systems. Many models based on mechanical, thermodynamical, vibrational, and chemical characteristics; interaction networks; and others have been proposed in the literature. They tend to show allostery as having a multifaceted property. However, the intimate connection with the environment, such as water molecules, membrane, partner molecules, pH, and other factors, still needs to be thoroughly investigated at the atomic level to obtain a more unified theory and a deeper understanding of allostery in biological systems. Such an in-depth understanding is also needed to better intervene in the allosteric behavior of biological systems.

This Special Topic intends to bring together articles addressing the physicochemical bases of allostery and its significance in biology through theoretical and experimental studies. The involvement of allostery in different fields of biology can also be addressed. The themes listed below, though not exhaustive, can be addressed:

• Allosteric networks;
• Structural and dynamical changes;
• Evolutionary approaches;
• Design of allosteric proteins;
• Design of allosteric drugs;
• Prediction of allosteric sites;
• Signal transduction;
• Building molecular switches;
• Control of the enzymatic activity;
• Conformational changes and pathways;
• Free energy landscapes;
• Protein membrane interactions;
• Control of protein stability;
• Molecular motors;
• Assembly of macromolecular complexes

Prof. Dr. David Pérahia
Prof. Dr. Catherine Vénien-Bryan
Prof. Dr. Pierre-Jean Corringer
Guest Editors

Manuscript Submission Information

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• Allostery;
• Molecular Dynamics;
• Normal Modes;
• Thermodynamics;
• Modeling;
• Enhanced Sampling;
• NMR;
• Cryo-EM;
• SAXS;
• X-Ray;
• AFM;
• FRET