Interdisciplinary Molecular Design: Catalysis, Therapeutics, and Biomaterials
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".
Deadline for manuscript submissions: 30 April 2026 | Viewed by 2
Special Issue Editor
Interests: dynamic structure; functional mechanism and artificial regulation of biomacromolecules
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The field of molecular science is undergoing a transformative shift driven by the convergence of computational advances, intelligent algorithms, and high-resolution experimental data—ushering in an era of intelligent molecular design that enables the precise engineering of molecules and materials with tailored functions. This emerging paradigm transcends traditional disciplinary boundaries, fostering a holistic approach to understanding and manipulating molecular systems across biology, chemistry, and physics.
This Special Issue is supervised by Dr. Zhiwei Yang, assisted by Dr. Ruochen Ouyang (School of Physics, Xi'an Jiaotong University). It highlights the forefront of this interdisciplinary movement, inviting contributions that leverage cutting-edge computational methods—ranging from atomic-scale molecular dynamics to AI-driven generative models—to address complex challenges in catalysis, therapeutics, and materials science. A central focus is the synergy between in silico prediction and experimental validation, with particular interest in studies that provide novel molecular designs accompanied by mechanistic insight and functional confirmation.
Topics include AI-enabled methodologies, rational catalyst design, next-generation therapeutics, de novo biomaterials, and cross-cutting biological and physical applications such as enzymatic mechanisms, antibody engineering, self-assembling systems, and multi-scale modeling of biological processes. By uniting these diverse advances, this Issue aims to serve as a comprehensive resource and a catalyst for further progress, illustrating how intelligent molecular design is addressing critical challenges in health, energy, and technology.
Dr. Zhiwei Yang
Guest Editor
Manuscript Submission Information
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Keywords
- intelligent molecular design
- computational catalysis
- antibody and protein engineering
- biomaterials design
- molecular dynamics simulations
- AI in drug discovery
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