Bioinformatics and Mathematical Modelling

Dear Colleagues,

As common biomolecules within living organisms, proteins play pivotal roles in nearly all biological processes through interactions with other biomolecules. Algorithms in bioinformatics, by integrating mathematical algorithms, machine learning, and biotechnology can predict various properties such as binding sites, affinity, complex structures, and peptide functions. These multifaceted approaches explore the mechanisms of protein functions in biological processes from different perspectives, potentially offering new insights for disease detection and drug development. We are pleased to invite you to participate in research on proteins.

With the rapid advancement of biotechnology, researchers can now utilize experimental methods to systematically unravel the intricate structures of biomolecules on a large scale, necessitating the urgent need to develop new algorithms for the effective analysis. This Special Issue aims to predict properties of proteins, such as binding sites and complex structures, based on large-scale primary sequence and tertiary structure data. This initiative will contribute to enhancing prediction accuracy and improving the scalability of biomedical datasets. By gaining a more comprehensive understanding of proteins involved in biological processes from different ligands and various properties, this endeavor aims to provide more accurate, efficient, and direct guidance for clinical medicine.

With the interdisciplinary nature of this Special Issue, we invite researchers from different areas of bioinformatics, mathematics, statistics, computer science, machine learning, and sub-disciplines of bioinformatics such as computational biology to submit manuscripts. In this Special Issue, original research articles and reviews are welcome. Research areas may include (but not limited to) the following:

• Prediction of protein-ligand binding site
• Protein-ligand binding affinity prediction
• Protein-ligand complex structure prediction
• Peptide function prediction

I look forward to receiving your contributions.

Dr. Juntao Liu
Dr. Ting Yu
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. Mathematics is an international peer-reviewed open access semimonthly 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 2600 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.

• protein
• primary sequence
• tertiary structure
• binding sites
• binding affinity
• complex structure
• peptide function