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Article Dans Une Revue Chemical Physics Letters Année : 2005

Monte Carlo simulations of flexible molecules in a static electric field: electric dipole and conformation

Résumé

We have performed Monte Carlo replica-exchange method calculations on the gas phase tryptophan-glycine dipeptide in a static electric field. At low electric field, the average dipole of the molecule follows the Langevin–Debye equation. At high electric field, a deviation from this law is observed and the analysis of the results shows that the external field modifies the conformation of the molecules. This opens the way to a possible control of the conformation of gas phase biomolecules with static electric fields.

Dates et versions

hal-00018545 , version 1 (05-02-2006)

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P. Poulain, R. Antoine, M. Broyer, P. Dugourd. Monte Carlo simulations of flexible molecules in a static electric field: electric dipole and conformation. Chemical Physics Letters, 2005, 401, pp.1--6. ⟨10.1016/j.cplett.2004.11.025⟩. ⟨hal-00018545⟩
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