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

Author
BOERO, Mauro1 2 3 ; JUNG MEE PARK3 4 ; HAGIWARA, Yohsuke3 5 ; TATENO, Masaru1 2 3
[1] Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
[2] CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan
[3] Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan
[4] Special Nanoscience Project, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan
[5] Graduate School of Bioscience and Biotechnology, Tokyo Institute of Technology, Nagatsuta 4259, Midori-ku, Yokohama 226-8501, Japan
Conference title
International Conference on Quantum Simulators and Design, Hiroshima, Japan, 3-6 December 2006
Conference name
QSD2006 : International Conference on Quantum Simulators and Design (1 ; Hiroshima 2006-12-03)
Author (monograph)
AKAI, Hisazumi (Editor)1 ; OGUCHI, Tamio (Editor)2
[1] Osaka University, Japan
[2] Hiroshima University, Japan
Source

Journal of physics. Condensed matter (Print). 2007, Vol 19, Num 36 ; 365217.1-365217.8 ; ref : 27 ref

CODEN
JCOMEL
ISSN
0953-8984
Scientific domain
Crystallography; Metallurgy, welding; Condensed state physics
Publisher
Institute of Physics, Bristol
Publication country
United Kingdom
Document type
Conference Paper
Language
English
Keyword (fr)
Catalyse enzymatique Clivage Energie activation Macromolécule biologique Modélisation Mécanisme réaction Méthode dynamique moléculaire RNA Réaction catalytique Théorie quantique
Keyword (en)
Enzymatic catalysis Cleavage Activation energy Biological macromolecule Modeling Reaction mechanism Molecular dynamics method RNA Catalytic reaction Quantum theory
Keyword (es)
Catálisis enzimática Clivaje Energía activación Macromolécula biológica Modelización Mecanismo reacción Método dinámico molecular RNA Reacción catalítica Teoría cuántica
Classification
Pascal
002 Biological and medical sciences / 002A Fundamental and applied biological sciences. Psychology / 002A03 Molecular biophysics / 002A03E Physical chemistry in biology / 002A03E01 Mechanisms. Catalysis. Electron transfer. Models

Discipline
Molecular biophysics
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
19101117

Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS

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