| Monte Carlo simulations of flexible molecules in a static electric field: electric dipole and conformation (2005) | |||||||||||||||||
Abstract | |||||||||||||||||
| 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 LangevinDebye 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. | |||||||||||||||||
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