New Advances in Protein Structure, Function and Design

Dear Colleagues,

Bioinformatics and Computational Biology have revolutionized research in several biomedical fields, in molecular sciences in particular through studies on the structure and function of biomolecules. Thanks to the opportunities provided by increasingly advanced tools in protein structure prediction and molecular simulations, studies and advances in knowledge have been possible that were previously unimaginable with the potential of the instrumentation available to “wet” laboratories. In this Special Issue, we aim to present new tools developed in the field of bioinformatics and computational biology for the study of the structure or function of proteins, as well as new studies on structure and function that take advantage of the latest bioinformatics technologies. Possible development fields include, just for example, AI applications, computational techniques for conformational sampling, protein ligand screening, and graph modeling. Possible applications include, for example, studies on protein–protein/nucleic acid/small ligand interactions, molecular modeling of multimers, sampling of protein conformational space, network analysis, and temperature adaption.

This Special Issue also welcomes submissions from contributions to BBCC2023, the 18th edition of Bioinformatics and Computational Biology Conference, Naples, Italy, December 2023 (https://www.bbcc-meetings.it/).

Dr. Angelo Facchiano
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.

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.

• AI applications in molecular structure
• molecular simulations
• new bioinformatics tools
• protein structure
• protein function
• protein–protein interaction
• online resources