Dear Colleagues,

Living cells encompass an exceptionally complex and intricate network of macromolecular interactions that mediate an array of biochemical processes orchestrated within the cellular machinery. These interactions are governed by molecular, dynamic, and energetic forces that collectively operate with unprecedented precision to control and regulate cellular functions. A myriad of nucleic acids, proteins, and biologically active compounds participate in ligand–target interactions that are exquisitely modulated by the surrounding solvent environment within the cellular milieu. Apart from the well-established role of macromolecular association and folding on functional activity, a substantial body of evidence has recently challenged the classical structure–function paradigm whereby a more dynamic and flexible ensemble of conformational states are integral participants in the cellular recognition and assembly process. These findings underscore the relevance of intrinsically disordered proteins and/or regions in mediating liquid–liquid phase separation. While essential for spatial–temporal organization of intracellular space, the aberrant formation of biomolecular condensates may harbor clues to elucidate the origins of specific pathogenic conditions, such as neurodegeneration and tumorigenesis. Understanding dysregulation related to protein misfolding and disease is an area of paramount importance for the design, development, and optimization of effective therapeutic agents. Such discoveries have accelerated as a consequence of significant advances in biophysical, molecular biology, and structural approaches. This Special Issue welcomes the contribution of original articles and reviews that focus on the structure, dynamics, and energetics of biological processes with particular emphasis on macromolecular association, folding, and recognition. Our objective is to compile a comprehensive overview of experimental and theoretical techniques that are aimed at facilitating advancements in this fundamental area of research. These studies invoke a multidisciplinary array of biophysical, computational, and structural approaches including analytical ultracentrifugation, differential scanning and isothermal titration calorimetry, surface plasmon resonance, molecular docking and modeling, nuclear magnetic resonance spectroscopy, atomic force microscopy, X-ray crystallography, and related methodologies at the interface of core technologies.

Prof. Dr. Conceição A. Minetti
Prof. Dr. David P. Remeta
Guest Editors

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• molecular recognition and solvation
• biomolecular structure and dynamics
• ligand–receptor binding energetics
• thermodynamic driving forces
• macromolecular folding and stability
• protein–nucleic acid interactions
• intrinsically disordered proteins
• liquid–liquid phase separation
• protein aggregation and disease
• drug discovery and optimization