Forces Driving Macromolecular Recognition: Role in Drug Design and Discovery
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Chemical Biology".
Deadline for manuscript submissions: 30 June 2026 | Viewed by 31
Special Issue Editors
Interests: macromolecular association and folding; ligand-receptor binding energetics; drug-DNA interactions
Special Issues, Collections and Topics in MDPI journals
Interests: protein-ligand interactions; thermodynamic driving forces; drug discovery and optimization
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
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
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Biomolecules is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- macromolecular recognition
- drug design and discovery
- biomolecular structure and dynamics
- computational modeling
- ligand–receptor binding energetics
- drug-target interactions
- thermodynamic forces
- protein-ligand binding
- drug discovery and optimization
- protein-nucleic acid interactions
- intrinsically disordered proteins
- protein aggregation and disease
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
