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

Author

BOERO, Mauro^{1 2 3} ; JUNG MEE PARK^{3 4} ; HAGIWARA, Yohsuke^{3 5} ; TATENO, Masaru^{1 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