{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T11:10:06Z","timestamp":1760440206927},"reference-count":27,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2003,3,5]],"date-time":"2003-03-05T00:00:00Z","timestamp":1046822400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2003,4,15]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Novel single\u2010molecule fluorescence experimental techniques have prompted a growing need to develop refined computational models of dye\u2010tagged biomolecules. As a necessary first step towards useful molecular simulations of fluorescence\u2010labeled 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. \u00a9 2003 Wiley Periodicals, Inc. 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