作者
Samuel S Cho, Yaakov Levy, Peter G Wolynes
发表日期
2006/1/17
期刊
Proceedings of the National Academy of Sciences of the United States of America
卷号
103
期号
3
页码范围
586
出版商
National Acad Sciences
简介
Minding your p's and q's has become as important to protein-folding theorists as it is for those being instructed in the rules of etiquette. To assess the quality of structural reaction coordinates in predicting the transition-state ensemble (TSE) of protein folding, we benchmarked the accuracy of four structural reaction coordinates against the kinetic measure Pfold, whose value of 0.50 defines the stochastic separatrix for a two-state folding mechanism. For two proteins that fold by a simple two-state mechanism, c-src SH3 and CI-2, the Φ-values of the TSEs predicted by native topology-based reaction coordinates (including Q, the fraction of native contacts) are almost identical to those of the TSE based on Pfold, with correlation coefficients of >0.90. For proteins with complex folding mechanisms that have especially broad, asymmetrical free energy barriers such as the designed 3-ankyrin repeating protein (3ANK) or …
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