Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Takeshi Ishikawa; Yuji Mochizuki; Tatsuya Nakano; Shinji Amari; Hirotoshi Mori; Hiroaki Honda; Takatoshi Fujita; Hiroaki Tokiwa; Shigenori Tanaka; Yuto Komeiji; Kaori Fukuzawa; Kiyoshi Tanaka; Eisaku Miyoshi

doi:10.1016/j.cplett.2006.06.103

Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Takeshi Ishikawa, Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Hirotoshi Mori, Hiroaki Honda, Takatoshi Fujita, Hiroaki Tokiwa, Shigenori Tanaka, Yuto Komeiji, Kaori Fukuzawa, Kiyoshi Tanaka, Eisaku Miyoshi

Research output: Contribution to journal › Article › peer-review

43 Citations (Scopus)

Abstract

We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated with 256 water molecules at the second-order Møller-Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration.

Original language	English
Pages (from-to)	159-165
Number of pages	7
Journal	Chemical Physics Letters
Volume	427
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.06.103
Publication status	Published - 2006 Aug 18
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2006.06.103

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title = "Fragment molecular orbital calculations on large scale systems containing heavy metal atom",

abstract = "We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated with 256 water molecules at the second-order M{\o}ller-Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration.",

author = "Takeshi Ishikawa and Yuji Mochizuki and Tatsuya Nakano and Shinji Amari and Hirotoshi Mori and Hiroaki Honda and Takatoshi Fujita and Hiroaki Tokiwa and Shigenori Tanaka and Yuto Komeiji and Kaori Fukuzawa and Kiyoshi Tanaka and Eisaku Miyoshi",

note = "Funding Information: The authors thank Prof. Kazuo Kitaura for his kind encouragement. The work reported here was supported primarily by the CREST project operated by the Japan Science and Technology Agency (JST) and partially by the {\textquoteleft}Revolutionary Simulation Software for 21st Century{\textquoteright} (RSS21) project operated by the Ministry of Education, Culture, Sports, Science and Technology (MEXT). All the calculations were performed on the parallel computing resources at Rikkyo University and Kobe University.",

year = "2006",

month = aug,

day = "18",

doi = "10.1016/j.cplett.2006.06.103",

language = "English",

volume = "427",

pages = "159--165",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Fragment molecular orbital calculations on large scale systems containing heavy metal atom

AU - Ishikawa, Takeshi

AU - Mochizuki, Yuji

AU - Nakano, Tatsuya

AU - Amari, Shinji

AU - Mori, Hirotoshi

AU - Honda, Hiroaki

AU - Fujita, Takatoshi

AU - Tokiwa, Hiroaki

AU - Tanaka, Shigenori

AU - Komeiji, Yuto

AU - Fukuzawa, Kaori

AU - Tanaka, Kiyoshi

AU - Miyoshi, Eisaku

N1 - Funding Information: The authors thank Prof. Kazuo Kitaura for his kind encouragement. The work reported here was supported primarily by the CREST project operated by the Japan Science and Technology Agency (JST) and partially by the ‘Revolutionary Simulation Software for 21st Century’ (RSS21) project operated by the Ministry of Education, Culture, Sports, Science and Technology (MEXT). All the calculations were performed on the parallel computing resources at Rikkyo University and Kobe University.

PY - 2006/8/18

Y1 - 2006/8/18

N2 - We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated with 256 water molecules at the second-order Møller-Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration.

AB - We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated with 256 water molecules at the second-order Møller-Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration.

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DO - 10.1016/j.cplett.2006.06.103

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SP - 159

EP - 165

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Abstract

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