0379848 - BFÚ 2013 RIV US eng J - Journal Article
Banáš, P. - Mládek, Arnošt - Otyepka, M. - Zgarbová, M. - Jurečka, P. - Svozil, Daniel - Lankaš, Filip - Šponer, Jiří
Can we accurately describe the structure of adenine tracts in B-DNA? Reference quantum-chemical computations reveal overstabilization of stacking by molecular mechanics.
Journal of Chemical Theory and Computation. Roč. 8, č. 7 (2012), s. 2448-2460. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GD203/09/H046; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GAP208/11/1822; GA ČR(CZ) GAP208/12/1878; GA ČR(CZ) GBP305/12/G034
Grant - others:GA ČR(CZ) GAP208/10/1742; GA ČR(CZ) GPP301/11/P558
Program: GA; GP
Institutional research plan: CEZ:AV0Z50040702; CEZ:AV0Z40550506
Keywords : refinement of empirical force fields * DNA * Z-DNA backbone
Subject RIV: BO - Biophysics
Impact factor: 5.389, year: 2012 ; AIS: 1.859, rok: 2012
DOI: https://doi.org/10.1021/ct3001238

In this work we employ reference quantum mechanical (QM) calculations, explicit solvent MD, and bioinformatics to analyze the underestimation of propeller twisting of A-tracts in simulations.
Permanent Link: http://hdl.handle.net/11104/0215385