Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids

doi:10.1080/00268976.2018.1436201

	Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids
	Li, Guohui 2; Chu, Huiying 2; Peng, Xiangda 2,3; Li, Yan 2; Zhang, Yuebin 2; Min, Hanyi 1,4
刊名	MOLECULAR PHYSICS
	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
出版者	TAYLOR & FRANCIS LTD
WOS记录号	WOS:000430050600023
内容类型	期刊论文
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.