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A Non-derivative MFCC Optimization Study of Cyclohexapeptide Monohydrate
Xi-hua Chen,John Z. Zhang*
Author NameAffiliationE-mail
Xi-hua Chen Department of Chemistry, New York University, New York, NY 10003, USA  
John Z. Zhang* Department of Chemistry, New York University, New York, NY 10003, USA; Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, College of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, John.zhang@nyu.edu 
Abstract:
The MFCC-downhill simplex method is presented to study the binding structure of small ligands in large molecular complex systems. This method employs the Molecular Fractionation with Conjugated Caps (MFCC) approach to compute the interaction energy-structure relation of the system and implements the downhill simplex algorithm for structural optimization. The method is tested on a molecular system of cyclo-AAGAGG¢H2O to optimize the binding position of water molecule to the ˉxed cyclohexapeptide. The MFCC-downhill simplex optimization results are in good agreement with the crystal structure. An MFCC-Powell optimization method which uses the Powell's minimization algorithm is also described and tested on the same system. The MFCC-downhill simplex optimization is more e±cient than the MFCC-Powell method.
Key words:  MFCC-downhill simplex method, Binding structure, Optimization
FundProject:
一种优化环六肽单水和物的非导数MFCC方法
陈锡华,张增辉*
摘要:
采用分子碎片共轭帽子(MFCC)下坡辛算法研究大分子中小分子配体结构的优化方法.运用MFCC方法计算了系统的相互作用能,结合下坡辛算法来优化结构.并试用这个方法优化了cyclo-AAGAGG-H2O分子系统中相对于固定的环六肽的水分子结构.计算结果和晶体结构符合非常好.另外还介绍了用MFCC-Powell的方法优化结构并在同一个分子系统的应用,结果表明MFCC下坡辛算法比MFCC-Powell方法的效率更高.
关键词:  MFCC下坡辛算法,配体结构,优化
DOI:10.1088/1674-0068/20/04/431-437
分类号: