用于生物分子构象分析的筛选静电势水合模型。
A screened electrostatic potential model of hydration for conformational analysis of biomolecules.
作者信息
Olatunji O L, Premilat S
出版信息
Biochem Biophys Res Commun. 1985 Jan 16;126(1):247-53. doi: 10.1016/0006-291x(85)90598-4.
PMID:3970691
Abstract
A screened electrostatic potential model of hydration which could avoid the time consuming Monte-Carlo procedures is derived from the study of the dielectric effect of a water molecule in the vicinity of two charges. It is shown that the molecular dielectric constant depends on the distance, sizes and signs of the interacting charges. The model is used to evaluate the hydration energy of the tetrapeptide (TYR-GLY-GLY-PHE) conformations. Results are in good agreement with Monte-Carlo calculations.
摘要
通过研究两个电荷附近水分子的介电效应，推导了一种可避免耗时的蒙特卡罗程序的筛选静电水合势模型。结果表明，分子介电常数取决于相互作用电荷的距离、大小和符号。该模型用于评估四肽（TYR-GLY-GLY-PHE）构象的水合能。结果与蒙特卡罗计算结果吻合良好。
Zotero 插件