Počet záznamů: 1
Refinement of the Cornell et al. nucleic acids force field based on reference quantum chemical calculations of glycosidic torsion profiles
- 1.0370426 - BFÚ 2012 RIV US eng J - Článek v odborném periodiku
Zgarbová, M. - Otyepka, M. - Šponer, Jiří - Mládek, Arnošt - Banáš, P. - Cheatham III, T.E. - Jurečka, P.
Refinement of the Cornell et al. nucleic acids force field based on reference quantum chemical calculations of glycosidic torsion profiles.
Journal of Chemical Theory and Computation. Roč. 7, č. 9 (2011), s. 2886-2902. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GD203/09/H046
Grant ostatní: GA ČR(CZ) GAP208/10/1742; GA ČR(CZ) GPP301/11/P558
Program: GA; GP
Výzkumný záměr: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Klíčová slova: molecular-dynamics simulations * density-functional theory * sugar-phosphate backbone
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 5.215, rok: 2011
We report a reparameterization of the glycosidic torsion chi of the Cornell et al. AMBER force field for RNA, chi(OL). The parameters remove destabilization of the anti region found in the ff99 force field and thus prevent formation of spurious ladder-like structural distortions in RNA simulations.
Trvalý link: http://hdl.handle.net/11104/0204230
Počet záznamů: 1