XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures

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	XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
	Zhang, Igor Ying ; Xu, Xin ; Xu X(徐昕)
刊名	http://dx.doi.org/10.1039/c2cp40904f
	2012
关键词	DENSITY-FUNCTIONAL THEORY GAUSSIAN-BASIS SETS CORRELATED MOLECULAR CALCULATIONS ZETA VALENCE QUALITY FORCE-FIELD MODELS ACID BASE-PAIRS THERMOCHEMICAL KINETICS NONBONDED INTERACTIONS BENZENE DIMER STABILIZATION ENERGIES
英文摘要	National Natural Science Foundation of China [21133004, 91027044]; Ministry of Science and Technology [2011CB808505]; XYG3 and XYGJ-OS doubly hybrid density functionals (DHDFs) are applied to calculate intermolecular interaction energies of biological relevance. The results are compared with those of the other types of DHDFs (MC3BB and B2PLYP), as well as their dispersion corrected variants (MC3BB-D B2PLYP-D, and B2PLYP-D3), in addition to those obtained from B3LYP, B3LYP-D and B3LYP-D3. The reference data are taken from the S22, S22x5 and JSCH-2005 benchmark sets consisting mainly of DNA base pairs and amino acid pairs. The overall good agreement with the reference values of the extrapolated CCSD(T) complete basis set limit suggests that the XYG3 and XYGJ-OS functionals are valuable tools for applications in biochemistry.
语种	英语
出版者	PHYS CHEM CHEM PHYS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88397]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhang, Igor Ying,Xu, Xin,Xu X. XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures[J]. http://dx.doi.org/10.1039/c2cp40904f,2012.
APA	Zhang, Igor Ying,Xu, Xin,&徐昕.(2012).XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.http://dx.doi.org/10.1039/c2cp40904f.
MLA	Zhang, Igor Ying,et al."XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures".http://dx.doi.org/10.1039/c2cp40904f (2012).