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To perform more accurate modeling and simulations of halogenated molecules, in this study the polarizable force field based on the classical Drude oscillator model was extended to both aliphatic and aromatic systems using halogenated ethane and benzene model compounds for the halogens F, Cl, Br, and I. The force field parameters were optimized targeting quantum mechanical dipole moments, water interactions, and molecular polarizabilities as well as experimental observables, including enthalpies of vaporization, molecular volumes, hydration free energies, and dielectric constants. The developed halogenated polarizable force field is capable of reproducing QM relative energies and geometries of both halogen bonds and halogen\u2013hydrogen bond donor interactions at an unprecedented level due to the inclusion of a virtual particle and anisotropic atomic polarizability on the halogen and, notably, the inclusion of Lennard-Jones parameters on the halogen Drude particle. The model was validated on the basis of its ability to accurately reproduce pure solvent properties for halogenated naphthalenes and alkanes, including species analogous to those used as refrigerants. Accordingly, it is anticipated that the model will be applicable for the study of halogenated derivatives in CADD as well as in other chemical and biophysical studies.<\/jats:p>","DOI":"10.1021\/acs.jctc.7b01086","type":"journal-article","created":{"date-parts":[[2018,1,22]],"date-time":"2018-01-22T22:48:23Z","timestamp":1516661303000},"page":"1083-1098","source":"Crossref","is-referenced-by-count":52,"title":["Polarizable Empirical Force Field for Halogen-Containing\nCompounds Based on the Classical Drude Oscillator"],"prefix":"10.1021","volume":"14","author":[{"given":"Fang-Yu","family":"Lin","sequence":"first","affiliation":[{"name":"University of Maryland , , , ,","place":["Baltimore, Maryland, United States, 21201"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8287-6804","authenticated-orcid":true,"suffix":"Jr.","given":"Alexander D.","family":"MacKerell","sequence":"additional","affiliation":[{"name":"University of Maryland , , , ,","place":["Baltimore, Maryland, United States, 21201"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2018,1,22]]},"reference":[{"issue":"2","key":"2026081802071864600_cit1","doi-asserted-by":"publisher","first-page":"392","DOI":"10.1007\/s10891-017-1577-y","article-title":"A New Equation\nfor the Thermal Conductivity of Liquid Refrigerants Over Wide Temperature\nand Pressure Ranges","volume":"90","author":"Amooey","year":"2017","journal-title":"J. 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