Actin
molecules are essential structural components of the cellular
cytoskeleton. Here, we report a comprehensive analysis of F-actin’s
deformation behavior and highlight underlying mechanisms using steered
molecular dynamics simulations (SMD). The investigation of F-actin
was done under tension, compression, bending, and torsion. We report
that the dissociation pattern of conformational locks at intrastrand
and interstrand G-actin interfaces regulates the deformation response
of F-actin. The conformational locks at the G-actin interfaces are
portrayed by a spheroidal joint, interlocking serrated plates’
analogy. Further, the SMD simulation approach was utilized to evaluate
Young’s modulus, flexural rigidity, persistent length, and
torsional rigidity of F-actin, and the values obtained were found
to be consistent with available experimental data. The evaluation
of the mechanical properties of actin and the insight into the fundamental
mechanisms contributing to its resilience described here are necessary
for developing accurate models of eukaryotic cells and for assessing
cellular viability and mobility.