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Springer (part of Springer Nature), Journal of Molecular Modeling, 10(21)

DOI: 10.1007/s00894-015-2806-y

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Protein folding optimization based on 3D off-lattice model via an improved artificial bee colony algorithm

Journal article published in 2015 by Bai Li ORCID, Mu Lin, QIao Liu, Ya Li, Changjun Zhou
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Protein folding is a fundamental topic in molecular biology. Conventional experimental techniques for protein structure identification or protein folding recognition usually require strict laboratory requirements and heavy operating burdens, which have largely limited their applications. Alternatively, computer-aided techniques have been developed to optimize protein structures or to predict protein folding process. In this paper, we utilize a 3D off-lattice model to describe the original protein folding scheme as a simplified energy-optimal numerical problem, where all types of amino acid residues are binarized into hydrophobic and hydrophilic ones. We apply a balance-evolution artificial bee colony (BE-ABC) algorithm as the minimization solver, which is featured by the adaptive adjustment of search intensity to cater for the varying needs during an entire optimization process. In this work, we establish a benchmark case set with 13 real protein sequences from the Protein Data Bank database and evaluate the convergence performance of BE-ABC algorithm through strict comparisons with several state-of-the-art ABC variants in short-term numerical experiments. Besides that, our obtained best-so-far protein structures are compared to from a comprehensive collection of previous literature. This study also provides preliminary insights into how artificial intelligence techniques can be applied to reveal the dynamics of protein folding.