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折叠蛋白质组合文库的统计理论：目标结构的能量判别

Statistical theory of combinatorial libraries of folding proteins: energetic discrimination of a target structure.

作者信息

Zou J, Saven J G

机构信息

Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA.

出版信息

J Mol Biol. 2000 Feb 11;296(1):281-94. doi: 10.1006/jmbi.1999.3426.

DOI:10.1006/jmbi.1999.3426
PMID:10656832
Abstract

A self-consistent theory is presented that can be used to estimate the number and composition of sequences satisfying a predetermined set of constraints. The theory is formulated so as to examine the features of sequences having a particular value of Delta=E(f)-(u), where E(f) is the energy of sequences when in a target structure and (u) is an average energy of non-target structures. The theory yields the probabilities w(i)(alpha) that each position i in the sequence is occupied by a particular monomer type alpha. The theory is applied to a simple lattice model of proteins. Excellent agreement is observed between the theory and the results of exact enumerations. The theory provides a quantitative framework for the design and interpretation of combinatorial experiments involving proteins, where a library of amino acid sequences is searched for sequences that fold to a desired structure.

摘要

提出了一种自洽理论，可用于估计满足预定约束集的序列的数量和组成。该理论的制定旨在研究具有特定值Delta = E(f) - (u)的序列的特征，其中E(f)是序列处于目标结构时的能量，(u)是非目标结构的平均能量。该理论得出了序列中每个位置i被特定单体类型α占据的概率w(i)(α)。该理论应用于蛋白质的简单晶格模型。理论与精确枚举结果之间观察到了极好的一致性。该理论为涉及蛋白质的组合实验的设计和解释提供了一个定量框架，其中搜索氨基酸序列库以寻找折叠成所需结构的序列。

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