Molecular Dynamics simulation of a peptide in water



The movie shows the folding process of the peptide though classical molecular dynamics (MD) simulation starting from a totally unfolded molecular peptide conformation in acqueous physiological solution. The peptide assumes a stable structure after 15 ns of simulation. MD simulation (20 ns, NPT ensemble, 300K) was performed with GROMACS v4.5.4 using OPLSAA force. Water molecules were modeled by single charge point (SCP) model.
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