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	基于分子表面的水化自由能预测方法; Aqueous Solvation Models Based on Accessible Surface Area Calculations
	侯廷军 ; 徐筱杰
	2002
关键词	水化自由能 溶剂效应 分子表面 遗传算法 原子类型定义 aqueous solvation free energy solvation effect molecular surface genetic algorithm atom typing rule
英文摘要	报导了一种基于加权原子表面的水合自由能预测（SAWSA）.对于不同原子类型的溶剂化参数,其参数化分为三个步骤:首先用SMARTS语言确定不同的原子类型;然后计算每个原子的溶剂可及化表面;最后用遗传算法来优化不同原子类型的溶剂化参数.采用该模型,计算了18个蛋白质分子的水合自由能,预测结果和PB/SA的计算结果呈现了很好的线性关系(r=0.99),.计算表明,SAWSA模型对有机沁分子和生物大分子都具有很好的预测能力.; An empirical solvation model based on atom-weighted accessible surface areas was reported. This solvation model is based on atom-weighted solvent accessible surface area (SAWSA). The parameterization procedure for different kind of atoms was performed as follows: firstly, the atoms in a molecule were defined to different atom types based on SMARTS language; then, solvent accessible surface area for each atom was calculated; finally, a genetic algorithm (GA) was applied to optimize the solvation parameters for different atom types. The SAWSA model was applied to predict the aqueous salvation free energies for 18 proteins. The solvation free energies predicted by the SAWSA model show high linear correlation (r = 0.99) with those predicted by PB/SA. The calculated results indicate that the SAWSA model bears significant predicted ability to small organic molecules and proteins.; 国家自然科学基金; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000179364700019&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 中国科学引文数据库(CSCD); 4; 11; 1052-1056; 18
语种	中文
出处	万方 ; SCI ; http://d.g.wanfangdata.com.cn/Periodical_wlhxxb200211020.aspx
出版者	物理化学学报
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/78263]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	侯廷军,徐筱杰. 基于分子表面的水化自由能预测方法, Aqueous Solvation Models Based on Accessible Surface Area Calculations. 2002-01-01.

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