Performances of Five Representative Force Fields on Gaseous Amino Acids with Different Termini  

五种典型力场对气相中不同末端氨基酸的表现

作　　者：陈欣[1] 林子敬[1] 

机构地区：[1]中国科学技术大学合肥微尺度物质科学国家实验室物理系,合肥230026

出　　处：《Chinese Journal of Chemical Physics》2016年第2期179-186,I0001,共9页化学物理学报（英文）

摘　　要：There is a growing interest in the study of structures and properties of biomolecules in gas phase. Applications of force fields are highly desirable for the computational efficiency of the gas phase study. To help the selection of force fields, the performances of five repre- sentative force fields for gaseous neutral, protonated, deprotonated and capped amino acids are systematically examined and compared. The tested properties include relative conforma- tional energies, energy differences between cis and trans structures, the number and strength of predicted hydrogen bonds, and the quality of the optimized structures. The results of BHandHLYP/6-311＋＋G（d,p） are used as the references. GROMOS53A6 and ENCADS are found to perform poorly for gaseous biomoleeules, while the performance of AMBER99SB, CHARMM27 and OPLSAA/L are comparable when applicable. Considering the general availability of the force field parameters, CHARMM27 is the most recommended, followed by OPLSAA/L, for the study of biomolecules in gas phase

关 键 词：CONFORMATION Relative energies Correlation coefficient Hydrogen bond Molecular mechanics 

分 类 号：O[理学]