Monte Carlo simulations of flexible molecules in a static electric field: electric dipole and conformation
| Autor: | Philippe Dugourd, Rodolphe Antoine, Pierre Poulain, Michel Broyer |
|---|---|
| Přispěvatelé: | Laboratoire de Spectrométrie Ionique et Moléculaire (LASIM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2005 |
| Předmět: |
[PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph]
Monte Carlo method General Physics and Astronomy Monte Carlo d'échange 010402 general chemistry 01 natural sciences Molecular physics Electric field 0103 physical sciences Molecule dipôle électrique Statistical physics Physical and Theoretical Chemistry [PHYS.COND.CM-SM]Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech] 010306 general physics Monte Carlo chemistry.chemical_classification Physics susceptibilité électrique Quantitative Biology::Biomolecules Biomolecule peptide 0104 chemical sciences parallel tempering Dipole Electric dipole moment chemistry Dynamic Monte Carlo method Electric dipole transition AMBER |
| Zdroj: | Chemical Physics Letters Chemical Physics Letters, Elsevier, 2005, 401, pp.1--6. ⟨10.1016/j.cplett.2004.11.025⟩ |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2004.11.025⟩ |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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