Francesco Caredda
Attention Based Direct Coupling Analysis for Protein Structure Prediction.
Rel. Andrea Pagnani. Politecnico di Torino, Corso di laurea magistrale in Physics Of Complex Systems (Fisica Dei Sistemi Complessi), 2022
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Abstract
Proteins are at the base of every biological function within the cell, ranging through a variety of transport, signaling and enzymatic tasks. Their functionalities heavily rely on their three-dimensional structure which is extremely difficult, time consuming and expensive to determine. In this thesis we discuss Direct Coupling Analysis (DCA), the state-of-the-art statistical physics model used to learn structural information about co-evolving proteins based on their amino-acid sequence. Phylogenetically related homologous sequences can be considered as belonging to a unique protein family with specific structural properties defining their functionality. For our purposes such sequences, aligned and collected in a data structure called Multiple Sequence Alignment (MSA), can be thought as samples drawn from a probability distribution encoding the fundamental structural traits of the protein family they belong to.
The form of the distribution is obtained by applying a Maximum Entropy Principle imposing as empirical constraints the single and pairwise frequency counts of the amino-acids in the MSA
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