Challenges of continuous global optimization in molecular structure prediction
نویسندگان
چکیده
منابع مشابه
Molecular Structure Prediction by Global Optimization
The CGU (convex global underestimator) global optimization method is used to predict the minimum energy structures, i.e. folded states, of small protein sequences. Computational results obtained from the CGU method applied to actual protein sequences using a detailed polypeptide model and a differentiable form of the Sun/Thomas/Dill potential energy function are presented. This potential functi...
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Biological macromolecules, large chain molecules with hundreds of torsion angles, adopt compact, uniquely folded and rigid conformations that correspond to their global free energy minimum. Predicting this unique conformation from a vast number of alternatives, for the whole protein or its parts, is the biggest challenge of computational biology. One of the difficulties is conceptual. To evalua...
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ژورنال
عنوان ژورنال: European Journal of Operational Research
سال: 2007
ISSN: 0377-2217
DOI: 10.1016/j.ejor.2005.08.033