Theoretical study of structural changes caused by applying mechanical strain on peptide L

Miroslav Krajčí (1) , Ján Urban (1) , Pavel Mach (1)

1 Department of Nuclear Physics and Biophysics

The influence of the mechanical strain on the artificial protein L (acetyl-K-L-K-amide) has been studied at the molecular mechanics (MM) level of theory. The effect of the surrounding environment (DPPC molecules) has been observed during the stretching or compressing of the L. The calculations gave the view on the structural changes occurring during these processes. All calculations were done using the GROMACS code with the ffgmx forcefield enhanced with lipid-protein interaction potentials.

Mots clés: Ffgmx forcefield; GROMACS; Molecular mechanics; Nanoelasticity; Synthetic transmembrane peptides

Miroslav Krajčí, Ján Urban, Pavel Mach. Theoretical study of structural changes caused by applying mechanical strain on peptide L. Journal of Molecular Modeling, 2010, 16 (11), pp.1693-1699. ⟨10.1007/s00894-010-0716-6⟩. ⟨hal-00592304⟩