Learning structural bioinformatics and evolution with a snake puzzle

PeerJ Computer Science

Ugo Bastolla¹  Alberto Pascual-García¹  Ludovica Bachschmid-Romano²  Gonzalo S. Nido³ 

[1] Centro de Biología Molecular “Severo Ochoa,” Universidad Autónoma de Madrid, Madrid, Spain;Department of Artificial Inteligence, Technische Universität Berlin, Berlin, Germany;Department of Neurology, Bergen University, Bergen, Norway;

关键词: Structural bioinformatics;    Education;    Protein folding;    Statistical mechanics;    Contact matrix;    Protein structure alignment;   

DOI  :  10.7717/peerj-cs.100

来源: DOAJ

【 摘 要 】

We propose here a working unit for teaching basic concepts of structural bioinformatics and evolution through the example of a wooden snake puzzle, strikingly similar to toy models widely used in the literature of protein folding. In our experience, developed at a Master’s course at the Universidad Autónoma de Madrid (Spain), the concreteness of this example helps to overcome difficulties caused by the interdisciplinary nature of this field and its high level of abstraction, in particular for students coming from traditional disciplines. The puzzle will allow us discussing a simple algorithm for finding folded solutions, through which we will introduce the concept of the configuration space and the contact matrix representation. This is a central tool for comparing protein structures, for studying simple models of protein energetics, and even for a qualitative discussion of folding kinetics, through the concept of the Contact Order. It also allows a simple representation of misfolded conformations and their free energy. These concepts will motivate evolutionary questions, which we will address by simulating a structurally constrained model of protein evolution, again modelled on the snake puzzle. In this way, we can discuss the analogy between evolutionary concepts and statistical mechanics that facilitates the understanding of both concepts. The proposed examples and literature are accessible, and we provide supplementary material (see ‘Data Availability’) to reproduce the numerical experiments. We also suggest possible directions to expand the unit. We hope that this work will further stimulate the adoption of games in teaching practice.

【 授权许可】

Unknown