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

文献类型：期刊论文

作者Chen, Xin1,2; Lin, Zi-jing1,2,3
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
出版日期2016-04-01
卷号29期号:2页码:179-186
关键词Conformation Relative Energies Correlation Coefficient Hydrogen Bond Molecular Mechanics
DOI10.1063/1674-0068/29/cjcp1507153
文献子类Article
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 representative force fields for gaseous neutral, protonated, deprotonated and capped amino acids are systematically examined and compared. The tested properties include relative conformational 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 biomolecules, 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.
WOS关键词BIOMOLECULAR SIMULATION PROGRAM ; MOLECULAR-DYNAMICS SIMULATIONS ; GAS-PHASE ; NUCLEIC-ACIDS ; PROTEIN ; CONFORMATIONS ; ARGININE ; PARAMETERS ; ENERGETICS ; GLYCINE
WOS研究方向Physics
语种英语
WOS记录号WOS:000375967100005
资助机构National Natural Science Foundation of China(11374272) ; National Natural Science Foundation of China(11374272) ; National Natural Science Foundation of China(11374272) ; National Natural Science Foundation of China(11374272) ; National Basic Research Program of China(2012CB215405) ; National Basic Research Program of China(2012CB215405) ; National Basic Research Program of China(2012CB215405) ; National Basic Research Program of China(2012CB215405) ; Collaborative Innovation Center of Suzhou Nano Science and Technology ; Collaborative Innovation Center of Suzhou Nano Science and Technology ; Collaborative Innovation Center of Suzhou Nano Science and Technology ; Collaborative Innovation Center of Suzhou Nano Science and Technology ; National Natural Science Foundation of China(11374272) ; National Natural Science Foundation of China(11374272) ; National Natural Science Foundation of China(11374272) ; National Natural Science Foundation of China(11374272) ; National Basic Research Program of China(2012CB215405) ; National Basic Research Program of China(2012CB215405) ; National Basic Research Program of China(2012CB215405) ; National Basic Research Program of China(2012CB215405) ; Collaborative Innovation Center of Suzhou Nano Science and Technology ; Collaborative Innovation Center of Suzhou Nano Science and Technology ; Collaborative Innovation Center of Suzhou Nano Science and Technology ; Collaborative Innovation Center of Suzhou Nano Science and Technology
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/22414]  
专题合肥物质科学研究院_中科院固体物理研究所
作者单位1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
2.Univ Sci & Technol China, CAS Key Lab Strongly Coupled Quantum Matter Phys, Hefei 230026, Peoples R China
3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Xin,Lin, Zi-jing. Performances of Five Representative Force Fields on Gaseous Amino Acids with Different Termini[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2016,29(2):179-186.
APA Chen, Xin,&Lin, Zi-jing.(2016).Performances of Five Representative Force Fields on Gaseous Amino Acids with Different Termini.CHINESE JOURNAL OF CHEMICAL PHYSICS,29(2),179-186.
MLA Chen, Xin,et al."Performances of Five Representative Force Fields on Gaseous Amino Acids with Different Termini".CHINESE JOURNAL OF CHEMICAL PHYSICS 29.2(2016):179-186.

入库方式： OAI收割

来源：合肥物质科学研究院

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