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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 - Journal Article
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
R&D Projects: GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GD203/09/H046
Grant - others:GA ČR(CZ) GAP208/10/1742; GA ČR(CZ) GPP301/11/P558
Program: GA; GP
Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Keywords : molecular-dynamics simulations * density-functional theory * sugar-phosphate backbone
Subject RIV: BO - Biophysics
Impact factor: 5.215, year: 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.
Permanent Link: http://hdl.handle.net/11104/0204230
Number of the records: 1