Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion

Chemical Physics Letters

Volumn 490, Issue 1-3, 2010, Pages 41-45

  Fujiwara, Takayuki ^a   Mochizuki, Yuji ^a,b,c   Komeiji, Yuto ^b,d   Okiyama, Yoshio ^c   Mori, Hirotoshi ^b,e   Nakano, Tatsuya ^b,f   Miyoshi, Eisaku ^b,g  

^a RIKKYO UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^d NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^e OCHANOMIZU UNIVERSITY   (Japan)

^f NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

^g KYUSHU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; COORDINATION NUMBER; DROPLET MODEL; FRAGMENT MOLECULAR ORBITAL; HF/6-31G; HYDRATION STRUCTURE; OCTAHEDRAL COORDINATION; PEAK POSITION; RADIAL DISTRIBUTION FUNCTIONS; SIMULATION PROTOCOLS; WATER MOLECULE; ZINC IONS;

DISTRIBUTION FUNCTIONS; HYDRATES; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULAR ORBITALS; ZINC COMPOUNDS;

ZINC;

EID: 77950296945     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.03.020     Document Type: Article

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