作者
Barira Islam, Petr Stadlbauer, Alejandro Gil Ley, Guillermo Pérez-Hernández, Shozeb Haider, Stephen Neidle, Giovanni Bussi, Pavel Banáš, Michal Otyepka, Jiri Sponer
发表日期
2017/5/18
期刊
Journal of Chemical Theory and Computation
出版商
American Chemical Society
简介
We have carried out a series of extended unbiased molecular dynamics (MD) simulations (up to 10 μs long, ∼162 μs in total) complemented by replica-exchange with the collective variable tempering (RECT) approach for several human telomeric DNA G-quadruplex (GQ) topologies with TTA propeller loops. We used different AMBER DNA force-field variants and also processed simulations by Markov State Model (MSM) analysis. The slow conformational transitions in the propeller loops took place on a scale of a few μs, emphasizing the need for long simulations in studies of GQ dynamics. The propeller loops sampled similar ensembles for all GQ topologies and for all force-field dihedral-potential variants. The outcomes of standard and RECT simulations were consistent and captured similar spectrum of loop conformations. However, the most common crystallographic loop conformation was very unstable with all …
学术搜索中的文章
B Islam, P Stadlbauer, A Gil-Ley, G Pérez-Hernández… - Journal of chemical theory and computation, 2017