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Use este identificador para citar ou linkar para este item: https://repositorio.ufba.br/handle/ri/8024
Tipo: Artigo de Periódico
Título: Molecular dynamics simulation of α-melanocyte stimulating hormone in a water-membrane model interface
Título(s) alternativo(s): European Biophysics Journal
Autor(es): Pascutti, Pedro Geraldo
El-Jaik, Lea Jaccoud
Bisch, Paulo Mascarello
Mundim, Kleber Carlos
Ito, Amando Siuiti
Autor(es): Pascutti, Pedro Geraldo
El-Jaik, Lea Jaccoud
Bisch, Paulo Mascarello
Mundim, Kleber Carlos
Ito, Amando Siuiti
Abstract: The conformation of the tridecapeptide α-melanocyte stimulating hormone in the presence of a double water-membrane interface was studied by molecular dynamics simulation, using the computational package THOR. In this program the solvent is represented by a continuous medium with dielectric constant ɛ, and the interface between different media is simulated by a surface of discontinuity of the dielectric constant. The electrostatic image method was used to write down the terms, added to the force field, that describe the polarisation effects induced in the interface by the atomic charges. The program was further improved by the introduction of a second surface, parallel to the first one, to mimic the membrane. A conformational search using the software Prelude was employed to find an initial geometry for the peptide in water. The molecular dynamics simulation performed during 10 ns showed that the peptide structure is flexible in water, without stabilisation of any preferential conformation. In the presence of the model membrane, the peptide moved to the medium representing the interior of the membrane. Inside the low dielectric constant medium, the structure of the peptide showed a turn in the central sequence of amino acids and a packed conformation remained stabilised during more than 7.0 ns of simulation.
Palavras-chave: Melanotropic peptides
Peptide-lipid interaction
Dielectric discontinuity
Molecular dynamics
Electrostatic image method
URI: http://www.repositorio.ufba.br/ri/handle/ri/8024
Data do documento: 1999
Aparece nas coleções:Artigo Publicado em Periódico (FIS)

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