Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations

doi:10.1021/acs.jpcb.7b02010

	Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations
	Wang DQ(王东琪); Xia MR(夏苗仁); Wang, DQ; Chai, ZF; Xia, MR; Chai ZF(柴之芳)
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2017
卷号	121 期号:23 页码:5718-5729
ISSN号	1520-6106
DOI	10.1021/acs.jpcb.7b02010
文献子类	Article
英文摘要	The AMOEBA polarizable Force field of ferric ion Was optimized and applied to study the hydration of ferric ion and its complexation with porphine in the aqueous phase. The nonpolarizable force field was also optimized for comparison. The AMOEBA force field was found to give a more accurate hydration free energy than the nonpolarizable force field with respect to experimental data, and correctly predict the most stable electronic state of hydrated Fe3+, which is the sextet state, and of the Fe-(III)- Por complex, which is the quartet state, consistent with the literature that was carried out using the DFT method. The explicit inclusion of charge transfer between Fe3+ and ligand was found to be important in order to obtain a precise picture of polarization energy and van der Waals energy, which otherwise deviate from the corresponding energy components derived from ab initio calculations. The successful application of the AMOEBA force field in the characterization of aquo Fe-(III)-Por complexes suggests that its use may be extended to the study of the dynamics of metalloenzyme containing highly charged metal ions in the condensed phase with reliable treatment of the interactions between metal atom and protein.
WOS关键词	MOLECULAR-ORBITAL METHODS ; AUGMENTED BASIS-SETS ; GAUSSIAN-TYPE BASIS ; FREE-ENERGY ; MECHANICAL CALCULATIONS ; COUPLING REACTIONS ; ORGANIC-MOLECULES ; 2ND-ROW ELEMENTS ; IONIC HYDRATION ; MP2 ENERGY
WOS研究方向	Chemistry
语种	英语
WOS记录号	WOS:000403731400005
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/284975]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Wang DQ,Xia MR,Wang, DQ,et al. Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2017,121(23):5718-5729.
APA	王东琪,夏苗仁,Wang, DQ,Chai, ZF,Xia, MR,&柴之芳.(2017).Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations.JOURNAL OF PHYSICAL CHEMISTRY B,121(23),5718-5729.
MLA	王东琪,et al."Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations".JOURNAL OF PHYSICAL CHEMISTRY B 121.23(2017):5718-5729.