2010全国生物材料大会论文集之 (194).pdf

A Molecular Model for Representing Protein
Structures and its Application to Protein Folding
Fernanda Hembecker, Heitor Silvério Lopes
Bioinformatics Laboratory, Federal University of Technology Paraná
Av. 7 de setembro, 3165 – 80230-901 Curitiba, Brazil
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Abstract—The protein folding problem is a central issue in three-dimensional structure is not known. This is an important
Bioinformatics. It still represents a challenge for both Biology motivation for putational methods for unveil-
puter Science. Proteins posed by up to hundreds ing the structure of these proteins.
of amino acids, each one with tenths of atoms. In general,
a full representation of such structure and its interacting ele- putational simulation of the folding of proteins
ments putational simulations. This work proposes passes two main issues: (a) a model for representing
a molecular model for representing protein structures. This the three-dimensional structure of a protein with a level
new model preserves some physico-chemical properties of the of patible with putational power; (b) an
original protein and is aimed at allowing putational explicit method, based on biological knowledge, that dictates
simulations. A simulation of the model using a multiagents system
is reported. Results so far suggest the adequacy of the proposed the interaction between elemen