ACCESSIBLE SURFACE-AREAS AS A MEASURE OF THE THERMODYNAMIC PARAMETERS OF HYDRATION OF PEPTIDES
ACCESSIBLE SURFACE-AREAS AS A MEASURE OF THE THERMODYNAMIC PARAMETERS OF HYDRATION OF PEPTIDES
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DOI：
10.1073/pnas.84.10.3086
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发表时间：
1987-05-01
影响因子：
11.1
通讯作者：
SCHERAGA, HA
中科院分区：
文献类型：
--
作者：
OOI, T;OOBATAKE, M;SCHERAGA, HA
描述了一种将水合效应纳入对多肽的经验构象能计算中的方法。水合自由能由各种官能团的附加贡献组成。假设每个基团的水合作用与该基团的可及表面积成正比。比例常数代表每单位面积可及表面的水合自由能，已通过最小二乘法拟合小单官能脂肪族和芳香族分子溶液的实验自由能，对七类基团（存在于肽中）进行了评估。同样的方法也适用于水化的焓和热容的建模，其中每一个都是根据可及的表面积计算的。
A method is described for the inclusion of the effects of hydration in empirical conformational energy computations on polypeptides. The free energy of hydration is composed of additive contributions of various functional groups. The hydration of each group is assumed to be proportional to the accessible surface area of the group. The constants of proportionality, representing the free energy of hydration per unit area of accessible surface, have been evaluated for seven classes of groups (occurring in peptides) by least-squares fitting to experimental free energies of solution of small monofunctional aliphatic and aromatic molecules. The same method has also been applied to the modeling of the enthalpy and heat capacity of hydration, each of which is computed from the accessible surface area.