Abstract
The expression in silico, which means performed on computer or via computer simulation, has been seen with increasing frequency, in almost every area of knowledge, in scientific papers published in the last few years. This is particularly true with regard to biochemistry; it is quite hard to imagine any area in which in silico analysis has not been employed, isolated or hand-in-hand with experimental analysis, to predict the structure and/or energetic behavior, in such a way that it furnishes a relatively detailed vision of the behavior of specific molecules in biochemical systems.
The term “in silico analyses” embraces a series of techniques, which can be used for atomic and for molecular systems. These techniques may use the principles and methods of quantum or Newtonian mechanics, depending on the level of analyses desired. Bioinformatics applies neither quantum nor Newtonian mechanics, but it is included in in silico analysis once it uses a computer to analyze biological data, such as the information of genome and proteome projects, searching for similarity in protein sequences, reverse vaccinology, etc.
The description made here is about the current status of spider toxin deposits in public databases, the techniques of bioinformatics used in the study of such peptides, molecular docking, and molecular dynamics. Initially, a short introduction in the techniques in this area is given, followed by the list of some of the studies that have applied these techniques to spider toxins.
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Comar Jr, M., Lima Braga, V.M., Oliveira Lopes, D.d. (2016). In Silico Modeling of Spider Toxins: Bioinformatics, Molecular Docking, and Molecular Dynamics. In: Gopalakrishnakone, P., Corzo, G., de Lima, M., Diego-García, E. (eds) Spider Venoms. Toxinology. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6389-0_3
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