Towards protein folding by global energy optimization

FEBS Letters

Abagyan, Ruben A.¹ 

[1] European Molecular Biology Laboratory, Meyerhofstraße 1, 6900 Heidelberg, Germany

关键词: Protein folding;    Global optimization;    Free energy;    Electrostatics;    Solvation;    Entropy;   

DOI  :  10.1016/0014-5793(93)81406-P

学科分类：生物化学/生物物理

来源: John Wiley & Sons Ltd.

【 摘 要 】

Different components of the theoretical protein folding problem are evaluated critically. It is argued that: (i) as a rule, small- and medium-sized proteins are in the free energy minimum; (ii) long-living metastable states may either appear occasionally with growing protein size, or be selected by evolution for a specific function; (iii) functions discriminating against incorrect folds would fail if they were used directly in the global optimization, unless they approximate the true free energy accurately; (iv) surface and electrostatic free energies should be treated separately; (v) confonnational entropy (of side chains in particular) should be taken into account; (vi) Monte Carlo procedures considering all free energy terms and combining global knowledge-based random moves with local optimization have the largest potential for success.

【 授权许可】

Unknown