Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids
文献类型：期刊论文
| 作者 | Li, Guohui2; Chu, Huiying2; Peng, Xiangda2,3; Li, Yan2; Zhang, Yuebin2; Min, Hanyi1,4 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2018 |
| 卷号 | 116期号:7-8页码:1037-1050 |
| 关键词 | Polarizable Atomic Multipole-based Force Field Membrane Bilayers Model Dopc Pope |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268976.2018.1436201 |
| 文献子类 | Article |
| 英文摘要 | A polarizable atomic multipole-based force field for the membrane bilayer models 1,2-dioleoyl-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-phosphatidylethanolamine (POPE) has been developed. The force field adopts the same framework as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) model, in which the charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments. Many-body polarization including the inter- and intra-molecular polarization is modelled in a consistent manner with distributed atomic polarizabilities. The van der Waals parameters were first transferred from existing AMOEBA parameters for small organic molecules and then optimised by fitting to ab initio intermolecular interaction energies between models and a water molecule. Molecular dynamics simulations of the two aqueous DOPC and POPE membrane bilayer systems, consisting of 72 model molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, etc. were consistent with experimental values. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; FREE-ENERGY ; BILAYERS ; CHARMM ; MODEL ; CHOLESTEROL ; TEMPERATURE ; GRAMICIDIN ; INTERFACE ; COMPLEXES |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000430050600023 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169026]  |
| 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; Min, Hanyi |
| 作者单位 | 1.Chinese Acad Med Sci, Beijing, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Liaoning, Peoples R China 3.Chinese Acad Sci, Univ Chinese Acad Sci, Beijing, Peoples R China 4.Beijing Union Med Coll Hosp, Ophthalmol, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Guohui,Chu, Huiying,Peng, Xiangda,et al. Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids[J]. MOLECULAR PHYSICS,2018,116(7-8):1037-1050. |
| APA | Li, Guohui,Chu, Huiying,Peng, Xiangda,Li, Yan,Zhang, Yuebin,&Min, Hanyi.(2018).Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids.MOLECULAR PHYSICS,116(7-8),1037-1050. |
| MLA | Li, Guohui,et al."Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids".MOLECULAR PHYSICS 116.7-8(2018):1037-1050. |
入库方式： OAI收割
来源：大连化学物理研究所
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