Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching
- 5 March 2003
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 24 (5) , 632-639
Abstract
Novel single‐molecule fluorescence experimental techniques have prompted a growing need to develop refined computational models of dye‐tagged biomolecules. As a necessary first step towards useful molecular simulations of fluorescence‐labeled biomolecules, we have derived a force field for the commonly used dye, rhodamine 6G (R6G). A novel automated method is used that includes fitting the molecular mechanics potential to both vibrational frequencies and eigenvector projections derived from quantum chemical calculations. The method is benchmarked on a series of aromatic molecules then applied to derive new parameters for R6G. The force field derived reproduces well the crystal structure of R6G. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 632–639, 2003Keywords
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