title: Theoretical study of structural changes caused by applying mechanical strain on peptide L24.
abstract: The influence of the mechanical strain on the artificial protein L(24) (acetyl-K(2)-L(24)-K(2)-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(24). 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.
authors.affiliation: Department of Nuclear Physics and Biophysics, FMFI UK, Mlynská dolina F1, 842 48, Bratislava, Slovakia. miro.krajci@gmail.com
authors.forename: Miroslav
authors.initials: M
authors.lastname: Krajčí
authors.forename: Ján
authors.initials: J
authors.lastname: Urban
authors.forename: Pavel
authors.initials: P
authors.lastname: Mach
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D010455:Peptides / Q000737:chemistry*; D013314:Stress, Mechanical; D013816:Thermodynamics
chemical_list: D010455:Peptides
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