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Salim, S

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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)

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1998 Sep ;91(9):873-4