Pair interaction energy decomposition analysis

被引:360
作者
Fedorov, Dmitri G. [1 ]
Kitaura, Kazuo [1 ]
机构
[1] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058568, Japan
关键词
EDA; Kitaura-Morokuma; analysis; PIEDA; fragment molecular orbital; FMO; GAMESS; parallel; GDDI; protein;
D O I
10.1002/jcc.20496
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The energy decomposition analysis (EDA) by Kitaura and Morokuma was redeveloped in the framework of the fragment molecular orbital method (FMO). The proposed pair interaction energy decomposition analysis (PIEDA) can treat large molecular clusters and the systems in which fragments are connected by covalent bonds, such as proteins. The interaction energy in PIEDA is divided into the same contributions as in EDA: the electrostatic, exchange-repulsion, and charge transfer energies, to which the correlation (dispersion) term was added. The careful comparison to the ab initio EDA interaction energies for water clusters with 2-16 molecules revealed that PIEDA has the error of at most 1.2 kcal/mol (or about 1%). The analysis was applied to (H2O)(1024), the alpha helix, beta turn, and beta strand of polyalanine (ALA)(10), as well as to the synthetic protein (PDB code 1L2Y) with 20 residues. The comparative aspects of the polypeptide isomer stability are discussed in detail. (C) 2006 Wiley Periodicals, Inc.
引用
收藏
页码:222 / 237
页数:16
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