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2.4 Molecular dynamics simulation MD simulation is a computer simulation method based on molecular force fields (such as AMBER (Wang et al., 2004), CHARMM (Vanommeslaeghe et al., 2010), OPLS, GLOMOS, and coarse-grained force fields (Wang and O'Mara, 2021)), which descrvmdibes the interaction forces between atoms (including bond lengths, bond angles, dihedrals, van der Waals forces, and electrostatic forces) and uses numerical integration algorithms (such as the Verlet algorithm) to calculate atomic motion trajectories, thereby revealing the dynamic behavior of molecular systems (Vemula et al., 2023)
Consequently, PANoptosome can be considered a molecular scaffold that houses key proteins capable of activating pyroptosis, apoptosis, and necroptosis, with these proteins playing different roles in the various types of RCD pathways (Fig
Currently, there are no FDA-approved pharmacotherapies for TBI recovery
10.1385/JMN:18:1-2:07 J
