“…Molecular Dynamics (MD) simulations have become increasingly popular over the last 20 years for studying biological systems at different scales ( Vanommeslaeghe et al, 2010 ; Maier et al, 2015 ; Souza et al, 2021 ; Kim and Hummer, 2008 ; Chu and Voth, 2005 ). This method was extensively used to characterize properties of actin protein such as differences between nucleotide states ( Splettstoesser et al, 2009 ; Saunders et al, 2014 ; Jepsen and Sept, 2020 ), waters located in the cavity and their impact on protein plasticity and enzymatic properties ( Saunders and Voth, 2011 ; Mc-Cullagh et al, 2014 ), interactions with small molecules ( Rennebaum and Caflisch, 2012 ; Helal et al, 2013 ) and the dynamics of filaments in various environments ( Chu and Voth, 2005 ; Splettstoesser et al, 2011 ; Zsolnay et al, 2020 ; Schroer et al, 2020 ; Shamloo and Mehrafrooz, 2018 ; Jaswandkar et al, 2021 ; Horan et al, 2020 ; Castaneda et al, 2019 ) but, to our knowledge, these computational works focus exclusively on α -actin while the β -actin isoform remains understudied.…”