Abstract
Molecular dynamics simulations of linear models interacting through a dipolar Kihara intermolecular potential are presented. Molecular orientation correlations are used to calculate the orientational factor kappa squared in the resonance energy transfer (RET) as a function of the intermolecular separation. The distance, R0(2/3), at which the simulated systems show an isotropic behavior is calculated and an analysis of the dependence of R0(2/3) on microscopic properties (molecular aspect ratio and dipole moment) as well on thermodynamics (temperature and density) is presented. An explanation of the use of metallic cations as probes in RET is given and some relations of our models with biological molecules are pointed out.
| Original language | English |
|---|---|
| Pages (from-to) | 519-525 |
| Number of pages | 7 |
| Journal | Molecular Simulation |
| Volume | 29 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 1 Jan 2003 |
| Externally published | Yes |
Funding
We are specially indebted to Prof. E.-W. Knapp from the Freie Universität Berlin, Germany and to Dr M.P. Lillo in the CSIC (Madrid, Spain) for their helpful comments. This work has been supported by the Projects PB98-0326 and PB98-0054 of the Spanish Dirección General de Investigación y Formación del Profesorado. One of us (S.C.) wishes to thank to the Autonomous Region of Madrid for a grant to prepare her doctoral work.
Keywords
- Kappa squared factor
- Linear dipole models
- Molecular dynamics simulation
- Resonance energy transfer