Special Issue "Protein-Protein and Protein-Ligand Interaction"
Deadline for manuscript submissions: closed (30 April 2022) | Viewed by 874
Interests: bioinformatics; computational geometry; computer science; data analysis; data visualization; hydrophobic core; optimization algorithms; protein folding; protein-protein interaction; python programming; web services and databases
The biological function of many proteins depends on the formation of a multimeric quaternary structure or the binding of smaller molecules, or both. Other partners include nucleic acids and nearby segments of the cell wall. In addition to kind and number of substrates and their spatial arrangement, protein complexes also have a temporal context: being permanent or transitory. Finally, some proteins act only as monomers, with or without ligand-related activity.
Algorithms, simulations, models, and databases provide an invaluable support for experimental methods, allowing cost-effective, reproducible, large-scale analysis and prediction. Thanks to computers it is possible to gauge whether two or more proteins may interact, or if an introduction of additional factors (a mutation in the sequence or the presence of another molecule) could promote or hinder the construction of such complexes. This situation can be observed from a broad perspective, which is the purpose of protein–protein interaction networks, but also very focused—down to the atomic level—when one tries to pinpoint residues engaged in contact. Possibilities regarding ligand binding are similar, ranging from the exploration of structural features (binding pockets) and the search for molecules that may fit them, to the construction of compound databases for drug candidate screening.
In this Special Issue we are looking forward to submissions in the form of original articles, reviews, and communications presenting recent results of not necessarily purely in silico research, but contributing to the expansion of scientific knowledge in the areas of protein–protein and protein–ligand interaction.
Dr. Mateusz Banach
Manuscript Submission Information
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- computational biology
- drug design
- ligand binding
- machine learning
- molecular docking
- molecular dynamics
- protein–protein interaction
- theoretical models