Validation of polarizable force field parameters for nucleic acids by inter-molecular interactions
文献类型：期刊论文
| 作者 | Cao, Liaoran1; Ren, Hong2; Miao, Jing1; Guo, Wei1; Li, Yan1; Li, Guohui1 |
| 刊名 | FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
 |
| 出版日期 | 2016-06-01 |
| 卷号 | 10期号:2页码:203-212 |
| 关键词 | Nucleic Acid Polarizable Force Field Amoeba |
| ISSN号 | 2095-0179 |
| DOI | 10.1007/s11705-016-1572-4 |
| 文献子类 | Article |
| 英文摘要 | Modeling structural and thermodynamic properties of nucleic acids has long been a challenge in the development of force fields. Polarizable force fields are a new generation of potential functions to take charge redistribution and induced dipole into account, and have been proved to be reliable to model small molecules, polypeptides and proteins, but their use on nucleic acids is still rather limited. In this article, the interactions between nucleic acids and a small molecule or ion were modeled by AMOEBAbio09, a modern polarizable force field, and conventional non-polarizable AMBER99sb and CHARMM36 force fields. The resulting intermolecular interaction energies were compared with those calculated by ab initio quantum mechanics methods. Although the test is not sufficient to prove the reliability of the polarizable force field, the results at least validate its capability in modeling energetics of static configurations, which is one basic component in force field parameterization. |
| WOS关键词 | MOLECULAR DYNAMIC SIMULATIONS ; MULTIPOLE WATER MODEL ; DNA ; OPTIMIZATION ; TEMPERATURE ; DFT-B3LYP ; MP4 |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000376639400005 |
| 出版者 | SPRINGER |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170972]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Li, Guohui |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian 116023, Peoples R China 2.Aerosp Ctr Hosp, Dept Ophthalmol, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cao, Liaoran,Ren, Hong,Miao, Jing,et al. Validation of polarizable force field parameters for nucleic acids by inter-molecular interactions[J]. FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING,2016,10(2):203-212. |
| APA | Cao, Liaoran,Ren, Hong,Miao, Jing,Guo, Wei,Li, Yan,&Li, Guohui.(2016).Validation of polarizable force field parameters for nucleic acids by inter-molecular interactions.FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING,10(2),203-212. |
| MLA | Cao, Liaoran,et al."Validation of polarizable force field parameters for nucleic acids by inter-molecular interactions".FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING 10.2(2016):203-212. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。