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E., Golijanin, D., Itin, A., Pode, D

Combined with the RMSD analysis, it can be inferred that after the fluctuation in the first 200 ns, the conformation of CME_b undergoes changes, making it more similar to the characteristics of CME_a.In the CME_c binding mode, the L1 and L4 regions exhibit significant fluctuations during the simulation (Fig

To access the solution ensemble of the reversible states of compounds 7a - i and explore the proximity of the warhead to Cys13, each docked complex was submitted to molecular dynamics (MD) simulations using GROMACS 2019.4 43 and CHARMM36 force field 44

From synapse to nucleus: calcium-dependent gene transcription in the control of synapse development and function