To explore the mechanism of SHANK2 methylation in breast cancer cell migration and invasion, we studied the conformational changes of wild-type SHANK2 (WT), di-methylated SHANK2 at R240 (Dimethyl R240), and its mutant (R240K) by using molecular dynamics simulations (Kumar et al., 1992; Phillips et al., 2005; Vanommeslaeghe et al., 2010; Zhu and Hummer, 2012; Huang and MacKerell, 2013; Wang et al., 2016; Waterhouse et al., 2018; Grossfield, 2020). Here, SHANK2 is linked to breast carcinoma.