Molecular Insights into Macromolecules Structure, Function, and Regulation: 2nd Edition
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 June 2024 | Viewed by 983
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,
This Special Issue is the continuation of our Special Issue titled “Molecular Insights into Macromolecules Structure, Function, and Regulation”.
Macromolecules are large molecules, with a diameter ranging from approximately 10 to 1000 nm. Proteins are common macromolecules in living organisms. Protein structures determine function, and the regulation of this structure often affects its function. In this Special Issue, we will focus on the structure, function and regulation of biomolecular proteins.
Nowadays, protein structure prediction/modeling has been routinely applied in drug discovery to increase its effectiveness. It provides essential contributions in successful predictions (e.g., antivirals for COVID-19), leading a battle against the pandemic and understanding the functional complexity of living systems. However, there are two main issues to be solved in order to implement reliable predictions: (i) accurate modeling of the protein structure and “binding pocket”; and (ii) correct incorporation of the intrinsically dynamic behavior of proteins. Moreover, protein structure and function can be altered by mutations, hence understanding the effects of mutations on protein structure and function is important for the prevention of related diseases and the development of therapeutic drugs. A variety of algorithms and strategies have been developed for the ever-improving estimation of structural modeling and drug discovery, accounting for conformational dynamics, including molecular simulation, deep learning, NMR, cryo-electron microscopy and single-molecule fluorescence techniques.
Accordingly, the aim of this Special Issue is to collect a series of state-of-the-art examples of the recent advances in this rapidly changing field, and uncover the ligand–protein/peptide–protein/protein–protein interaction modulations. Papers that explore all aspects are welcome, including current efforts in theoretical developments.
Dr. Zhiwei Yang
Guest Editor
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.
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Keywords
- conformational dynamics
- structural modeling
- docking
- molecular recognition
- regulation mechanism
- rational design
- molecular dynamic simulation
