Kinoshita Masahiro
Institute of Advanced Energy, Kyoto University, Uji, Kyoto, 611-0011, Japan.
Biophys Rev. 2013 Sep;5(3):283-293. doi: 10.1007/s12551-013-0100-8. Epub 2013 Feb 1.
Upon biological self-assembly, the number of accessible translational configurations of water in the system increases considerably, leading to a large gain in water entropy. It is important to calculate the solvation entropy of a biomolecule with a prescribed structure by accounting for the change in water-water correlations caused by solute insertion. Modeling water as a dielectric continuum is not capable of capturing the physical essence of the water entropy effect. As a reliable tool, we propose a hybrid of the angle-dependent integral equation theory combined with a multipolar water model and a morphometric approach. Using our methods wherein the water entropy effect is treated as the key factor, we can elucidate a variety of processes such as protein folding, cold, pressure, and heat denaturating of a protein, molecular recognition, ordered association of proteins such as amyloid fibril formation, and functioning of ATP-driven proteins.
在生物自组装过程中，系统中可及的水的平移构型数量显著增加，导致水熵大幅增加。通过考虑溶质插入引起的水 - 水相关性变化来计算具有规定结构的生物分子的溶剂化熵非常重要。将水建模为介电连续体无法捕捉水熵效应的物理本质。作为一种可靠的工具，我们提出了一种将角度相关积分方程理论与多极水模型和形态测量方法相结合的混合方法。使用我们将水熵效应视为关键因素的方法，我们可以阐明各种过程，如蛋白质折叠、蛋白质的冷变性、压力变性和热变性、分子识别、蛋白质的有序缔合（如淀粉样纤维形成）以及ATP驱动蛋白质的功能。
