Fitting Corrections to an RNA Force Field Using Experimental Data

0509872 - BFÚ 2020 RIV US eng J - Journal Article
Cesari, A. - Bottaro, S. - Lindorfr-Larsen, K. - Banáš, P. - Šponer, Jiří - Bussi, G.
Fitting Corrections to an RNA Force Field Using Experimental Data.
Journal of Chemical Theory and Computation. Roč. 15, č. 6 (2019), s. 3425-3431. ISSN 1549-9618. E-ISSN 1549-9626
Institutional support: RVO:68081707
Keywords : free-energy landscape * nucleic-acids * parameters
OECD category: Physical chemistry
Impact factor: 5.011, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jctc.9b00206

Empirical force fields for biomolecular systems are usually derived from quantum chemistry calculations and validated against experimental data. We here show how it is possible to refine the full dihedral-angle potential of the Amber RNA force field by using solution NMR data as well as stability of known structural motifs. The procedure can be used to mix multiple systems and heterogeneous experimental information and crucially depends on a regularization term chosen with a cross-validation procedure. By fitting corrections to the dihedral angles on the order of less than 1 kJ/mol per angle, it is possible to increase the stability of difficult-to-fold RNA tetraloops by more than 1 order of magnitude.
Permanent Link: http://hdl.handle.net/11104/0300472