Forces Driving Macromolecular Recognition: Role in Drug Design and Discovery

Dear Colleagues,

The exquisite machinery in living cells orchestrates and regulates an intricate network of macromolecular interactions underpinning vital biological mechanisms and biochemical processes. Recent advances in developing multidisciplinary approaches that incorporate experimental platforms and computational techniques have facilitated the characterization of intrinsic structural and thermodynamic forces driving molecular recognition events.  Such biophysical frameworks empower the accurate mapping and quantitative modeling of macromolecular interactions deemed critical to successful drug discovery campaigns.  An overarching goal of these programs is to design bioactive ligands that selectively bind biomolecular targets and modulate their function.  Elucidating the energetic and structural basis of ligand–receptor interactions enables the identification and optimization of lead compounds with enhanced activity, specificity, and bioavailability.  This combined multiparametric strategy yields significant insights regarding specific drug–target interactions while offering clues on the intervention of aberrant cellular processes and dysfunction/dysregulation in disease states.  Understanding the latter is an area of paramount importance for the design, development, and optimization of effective therapeutic agents to treat a broad spectrum of diseases.  This Special Issue welcomes the contribution of original Research Articles and/or Reviews that utilize an array of biophysical, computational, and structural methodologies to characterize complex biological processes, thereby underscoring the role of macromolecular recognition as a primary driving force in drug design and discovery. 

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

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