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Elsevier, Chemical Physics Letters, 1-3(401), p. 1-6

DOI: 10.1016/j.cplett.2004.11.025



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

Journal article published in 2005 by P. Poulain ORCID, R. Antoine ORCID, M. Broyer, P. Dugourd
This paper is available in a repository.
This paper is available in a repository.

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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.