Special Issue "Application of Computational Methods and Biomolecular Structural Modeling to the Investigation of Metalloproteins"
Deadline for manuscript submissions: 15 March 2021.
Interests: metalloproteins; NMR; metallomics; structural biology; metalloproteomics; bioinformatics
Interests: molecular dynamics; protein–ligand and protein–protein docking; bioinformatics; homology modeling; QM modeling
Interests: metalloproteins; bioinformatics; structural bioinformatics; metallomics; bioinorganic chemistry
The importance of metalloproteins for the proper functioning of the cells of all living organisms is well exemplified by their number: indeed, about 30%–40% of all proteins encoded by the genome need at least one metal ion to perform their biological function. The correct biosynthesis of metalloproteins requires living organisms to be able to cope with such issues as the limited bioavailability or the potential cytotoxicity of several essential metals. Thus, organisms have developed complex machineries that guarantee the proper intracellular concentration and distribution among compartments of each metal, i.e., metal homeostasis. To understand how the different metal-binding proteins and enzymes—together with the proteins responsible for metal homeostasis—carry out their function, it is necessary to investigate their three-dimensional (3D) structure and mobility at the atomic level. Simulations of molecular dynamics (MD) complement experimental information by showing how the 3D structure fluctuates over time and as a function of environmental conditions, with the possibility of exploring a wider range of timescales and conditions than usually amenable in experiments. Other computational techniques, such as comparative modeling and macromolecular docking, are also used routinely with similar aims. The structural bioinformatics of metalloproteins is important for providing links between 3D structure and biological function, with particular focus on the role of metal ions and how this role has evolved and become diversified among organisms. In this Special Issue, we wish to cover the most recent advances in all these aspects of computational methods for the study of metalloproteins by hosting a mix of original research articles and short critical reviews.
Prof. Francesco Musiani
Prof. Antonio Rosato
Prof. Claudia Andreini
Manuscript Submission Information
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- molecular dynamics of metalloproteins
- enhanced sampling techniques on metalloproteins
- molecular modeling of metalloproteins
- macromolecular docking between metalloproteins