Insights into G-Quadruplex–Hemin Dynamics Using Atomistic Simulations: Implications for Reactivity and Folding

Petr Stadlbauer*, Barira Islam, Michal Otyepka, Jielin Chen, David Monchaud, Jun Zhou, Jean-Louis Mergny, and Jiří Šponer*

Journal of Chemical Theory and Computation. 17(3): 1883-1899 (2021)
DOI: 10.1021/acs.jctc.0c01176    ISSN : 1549-9618