SVOZIL, Daniel, Judit SPONER, Ivan MARCHAN, Alberto PEREZ, Thomas CHEATHAM, Ferda FORTI, Javier LUQUE, Modesto OROZCO a Jiri SPONER. Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids. Journal of Physical Chemistry B. 2008, roč. 112, č. 27, s. 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 a Jiri SPONER. Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids. \textit{Journal of Physical Chemistry B}. 2008, roč.~112, č.~27, s.~8188–8197. ISSN~1520-6106.
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