Name
Title | ||
|---|---|---|
Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching. |
Abstract | ||
|---|---|---|
Novel sin le-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. (C) 2003 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2003 | 10.1002/jcc.10190 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
computer simulation,molecular modeling,force field parameters,fluorescent dyes,normal modes | Force field (physics),Molecular mechanics,Quantum,Rhodamine 6G,Molecule,Computational chemistry,Chemistry,Normal mode,Molecular model,Eigenvalues and eigenvectors | Journal |
Volume | Issue | ISSN |
24 | 5 | 0192-8651 |
Citations | PageRank | References |
4 | 0.73 | 8 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Andrea C. Vaiana | 1 | 4 | 0.73 |
| Andreas Schulz | 2 | 4 | 0.73 |
| Jürgen Wolfrum | 3 | 5 | 1.59 |
| Markus Sauer | 4 | 6 | 1.20 |
| Jeremy C. Smith | 5 | 170 | 27.74 |