Modeling electrostatic effects in proteins.
Modeling electrostatic effects in proteins.
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DOI：
10.1016/j.bbapap.2006.08.007
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发表时间：
2006-11
期刊：
影响因子：
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通讯作者：
A. Warshel;P. K. Sharma;Mitsunori Kato;W. W. Parson-W.
中科院分区：
文献类型：
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作者：
A. Warshel;P. K. Sharma;Mitsunori Kato;W. W. Parson-W.
静电能提供了可能是生物分子结构-功能相关性的最有效工具。本文综述了大分子静电能模拟的现状以及这一领域的早期发展。我们专注于微观和宏观模型之间的关系，考虑到微观模型的收敛问题和半宏观模型中的介电常数取决于定义和具体处理的事实。考虑到广泛的功能特性，包括pKa的，氧化还原电位，离子和质子通道，酶催化，配体结合和蛋白质的稳定性，在该领域的进展和挑战说明。我们最后指出，尽管目前的问题和重大的误解，在该领域，有一个整体的进展，最终应导致定量描述蛋白质中的静电效应，从而定量描述蛋白质的功能。
Electrostatic energies provide what is perhaps the most effective tool for structure–function correlation of biological molecules. This review considers the current state of simulations of electrostatic energies in macromolecules as well as the early developments of this field. We focus on the relationship between microscopic and macroscopic models, considering the convergence problems of the microscopic models and the fact that the dielectric ‘constants’ in semimacroscopic models depend on the definition and the specific treatment. The advances and the challenges in the field are illustrated considering a wide range of functional properties including pKa's, redox potentials, ion and proton channels, enzyme catalysis, ligand binding and protein stability. We conclude by pointing out that, despite the current problems and the significant misunderstandings in the field, there is an overall progress that should lead eventually to quantitative descriptions of electrostatic effects in proteins and thus to quantitative descriptions of the function of proteins.