Special Issue "Molecular Simulations Applications in Biochemistry and Molecular Biology"
Deadline for manuscript submissions: 31 March 2021.
Interests: protein structure and function; computational chemistry and biology; bioinformatics
Interests: structure-dynamics-function relationships of proteins; proteins involved in rare pathologies; characterization; biocomputational techniques
Molecular simulation applications in biochemistry and molecular biology offer powerful opportunities to investigate the structural and functional aspects of molecules, towards the interpretation of biochemical mechanisms and the identification of novel functional compounds. Several approaches have been developed over recent decades, and many applications are reported in the literature. The most recent years have been characterized by the availability of large data sets, the fairification of data, the increase of computational power, and the development of open science. All these aspects together now make it possible to define novel approaches and applications. In particular, novel technologies offer the opportunity to generate large data sets or new types of experimental data, both requiring novel tools for their management, analysis and interpretation.
This Special Issue will include research articles that describe the development of novel molecular simulation approaches and the applications of current methods to unexplained aspects of biochemical mechanisms, with the opportunity to present purely computational studies, as well as computational studies with experimental validations. The Special Issue will includes also articles from the 15th edition of the Bioinformatics and Computational Biology Conference (www.bbcc-meetings.it), Naples, Italy, November 16–18th, 2020.
Prof. Dr. Angelo Facchiano
Prof. Dr. Anna Marabotti
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 papers will be 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. Molecules 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 2000 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.
- Molecular dynamics
- Bioactive molecules
- Protein-ligand interactions
- Protein modelling