AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: from the c-Kit Proto-oncogene to HIV-1
D. S. El Ahdab, Louis Lagardère, Zeina Hobaika, Théo Jaffrelot Inizan, Frédéric Célerse, Nohad Gresh, Richard G. Maroun, Jean‐Philip Piquemal
The paper uses AMOEBA polarizable MD simulations to study guanine quadruplexes in c-kit1 and HIV-1 LTR-III, identifying structural motifs and druggable pockets.
Journal of Chemical Information and Modeling · May 1, 2025Peer-reviewedBiophysics