| SVOZIL, Daniel, Judit SPONER, Ivan MARCHAN, Alberto PEREZ, Thomas CHEATHAM, Ferda FORTI, Javier LUQUE, Modesto OROZCO and Jiri SPONER. Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids. Journal of Physical Chemistry B. 2008, vol. 112, No 27, p. 8188–8197. ISSN 1520-6106. |
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@article{784713,
author = {Svozil, Daniel and Sponer, Judit and Marchan, Ivan and Perez, Alberto and Cheatham, Thomas and Forti, Ferda and Luque, Javier and Orozco, Modesto and Sponer, Jiri},
article_number = {27},
keywords = {Molecular dynamics; force field; quantum chemistry; nucleic acids},
language = {eng},
issn = {1520-6106},
journal = {Journal of Physical Chemistry B},
title = {Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids},
volume = {112},
year = {2008}
}
TY - JOUR
ID - 784713
AU - Svozil, Daniel - Sponer, Judit - Marchan, Ivan - Perez, Alberto - Cheatham, Thomas - Forti, Ferda - Luque, Javier - Orozco, Modesto - Sponer, Jiri
PY - 2008
TI - Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids
JF - Journal of Physical Chemistry B
VL - 112
IS - 27
SP - 8188–8197
EP - 8188–8197
SN - 15206106
KW - Molecular dynamics
KW - force field
KW - quantum chemistry
KW - nucleic acids
N2 - Quantum chemistry was used to describe alpha/gamma energetics and to access Amber force field parm99 and parmbsc0. This was tested on two models systems: SPM consisting of a sugar and methyl group linked through a phosphodiester bond and SPSOM consisting of two deoxyribose residues (without the bases) connected via a phosphodiester bond. A comparison of the ab initio data with the ff99 potential energy surface clearly reveals an incorrect ff99 force-field description in the regions where the gamma torsion is in the trans conformation.
ER -
SVOZIL, Daniel, Judit SPONER, Ivan MARCHAN, Alberto PEREZ, Thomas CHEATHAM, Ferda FORTI, Javier LUQUE, Modesto OROZCO and Jiri SPONER. Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids. \textit{Journal of Physical Chemistry B}. 2008, vol.~112, No~27, p.~8188–8197. ISSN~1520-6106.
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