First principles molecular dynamics study of catalytic reactions of biological macromolecular systems: Toward analyses with QM/MM hybrid molecular simulations

Journal of Physics Condensed Matter

Volumn 19, Issue 36, 2007, Pages

  Boero, Mauro ^a,b   Park, Jung Mee ^a   Hagiwara, Yohsuke ^a,c   Tateno, Masaru ^a,b  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL MATERIALS; CATALYST ACTIVITY; MACROMOLECULES; MAGNESIUM COMPOUNDS; METAL IONS; NUCLEOPHILES; POSITIVE IONS; PROTONS; RNA;

BIOLOGICAL MACROMOLECULAR SYSTEMS; ENZYMATIC CLEAVAGE REACTIONS; HYBRID MOLECULAR SIMULATIONS; METAL CATALYSTS; RNA MODEL STRUCTURES;

MOLECULAR DYNAMICS;

EID: 34548683503     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/19/36/365217     Document Type: Article

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