Water molecules in a protein cavity detected by a statistical-mechanical theory
Water molecules in a protein cavity detected by a statistical-mechanical theory
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DOI：
10.1021/ja054434b
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发表时间：
2005-11-09
影响因子：
15
通讯作者：
Hirata, F
中科院分区：
文献类型：
--
作者：
Imai, T;Hiraoka, R;Hirata, F
通过三维（3D）RISM理论（一种分子溶液的统计力学理论）检测到限制在鸡蛋清溶菌酶小腔中的四个水分子。这是第一次在理论上实现蛋白质中的受限分子，而不需要做无意义的技巧，例如将分子放在先验空间中。结果可能对生物化学和生物物理学产生的影响，包括分子识别、酶促反应等，讨论了
Four water molecules confined in a small cavity of hen egg-white lysozyme were detected by means of the three-dimensional (3D) RISM theory, a statistical−mechanical theory of molecular solutions. This is the first theoretical realization of confined molecules in a protein without making nonsense tricks, such as placing the molecules in the space a priori. Possible impacts which the result may have on biochemistry and biophysics, including the molecular recognition, enzymatic reactions, etc., are discussed.