Structure-derived potentials and protein simulations
Structure-derived potentials and protein simulations
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DOI：
10.1016/s0959-440x(96)80075-3
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发表时间：
1996-04-01
影响因子：
6.8
通讯作者：
Bahar, I
中科院分区：
文献类型：
--
作者：
Jernigan, RL;Bahar, I
近年来，基于高分辨率蛋白质晶体结构的结构衍生势函数数量激增。这些功能的主要区别在于它们的参考状态;通常的两类对应于初始溶剂暴露或残留物暴露。参考态对于这些势函数的应用是至关重要的。检查潜在的功能和他们的推导不仅可以告诉我们蛋白质相互作用的强度本身，但也可以提供更好的折叠模拟设计的建议。在这一领域的一个适当的目标是实现自一致的细节之间的推导潜力和应用的模拟。
There has recently been an explosion in the number of structure-derived potential functions that are based on the increasing number of high-resolution protein crystal structures. These functions differ principally in their reference states; the usual two classes correspond either to initial solvent exposure or to residue exposure of residues. Reference states are critically important for applications of these potentials functions. Inspection of the potential functions and their derivation can tell us not only about protein interaction strengths themselves, but can also provide suggestions for the design of better folding simulations. An appropriate goal in this field is achieving self-consistency between the details in the derivation of potentials and the applied simulations.