Peptides in membranes: assessment of environmental effects via simulations using an implicit solvation model |
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| Authors: | Roman G Efremov Dmitry E Nolde Gérard Vergoten Alexander S Arseniev |
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| Institution: | (1) M.M. Shemyakin and Yu.A. Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Ul. Miklukho-Maklaya 16/10, Moscow V-437, 117871 GSP, Russia, RU;(2) Université des Sciences et Technologies de Lille, Centre de Recherches et d'Etudes en Simulations et Modélisation Moléculaires, Bat. C8, F-59655 Villeneuve d'Ascq, Cedex, France, FR |
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| Abstract: | A recently developed implicit solvation model is applied to Monte Carlo simulations of peptides in bilayer-mimetic and polar
environments. The model employs the formalism of atomic solvation parameters and reproduces experimental data. Solvent effects
on the␣structure of the following peptides were studied: 20-residue poly-Leu and poly-Val, transmembrane helix A of bacteriorhodopsin,
magainin2. It was shown that a␣membrane-like environment considerably promotes α-helix formation (all the peptides were found
to be α-helical), while simulations in water reveal helix distortion. Consistency of the results with experimental data and
further implications of the model are discussed.
Received: 24 April 1998 / Accepted: 3 September 1998 / Published online: 10 December 1998 |
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| Keywords: | : Protein-membrane interactions Molecular modeling Monte Carlo method Hydrophobic effect Environment-dependent potential |
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