| BANAS, Pavel, Lubomir RULISEK, Veronika HANOSOVA, Daniel SVOZIL, Nils WALTER, Jiri SPONER a Michal OTYEPKA. General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility. Journal of Physical Chemistry B. 2008, roč. 112, č. 35, s. 11177–11187. ISSN 1520-6106. |
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@article{784715,
author = {Banas, Pavel and Rulisek, Lubomir and Hanosova, Veronika and Svozil, Daniel and Walter, Nils and Sponer, Jiri and Otyepka, Michal},
article_number = {35},
keywords = {quantum chemistry; molecular mechanical calculation; HDVr},
language = {eng},
issn = {1520-6106},
journal = {Journal of Physical Chemistry B},
title = {General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility},
volume = {112},
year = {2008}
}
TY - JOUR
ID - 784715
AU - Banas, Pavel - Rulisek, Lubomir - Hanosova, Veronika - Svozil, Daniel - Walter, Nils - Sponer, Jiri - Otyepka, Michal
PY - 2008
TI - General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility
JF - Journal of Physical Chemistry B
VL - 112
IS - 35
SP - 11177–11187
EP - 11177–11187
SN - 15206106
KW - quantum chemistry
KW - molecular mechanical calculation
KW - HDVr
N2 - Investigation of active-site nucleotide C75 role in self-cleavage of HDVr. For this purpose quantum chemical/molecular mechanical calculations were carried out. Calculations show that C75 is readily capable of acting as the general base, in concert with the hydrated magnesium ion as the general acid. The calculated energy barrier of the proposed mechanism, minus 20 kcal/mol, would lower the reaction barrier by minus15 kcal/mol compared with the uncatalyzed reaction and is in good agreement with experimental data.
ER -
BANAS, Pavel, Lubomir RULISEK, Veronika HANOSOVA, Daniel SVOZIL, Nils WALTER, Jiri SPONER a Michal OTYEPKA. General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility. \textit{Journal of Physical Chemistry B}. 2008, roč.~112, č.~35, s.~11177–11187. ISSN~1520-6106.
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