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Here, we determine CHARMM\u2010compatible force field parameters for erythromycin, azithromycin, and telithromycin, using the force field toolkit (ffTK) plugin in VMD. Because of their large size, novel approaches for parametrizing them had to be developed. Two methods for determining partial atomic charges, from interactions with TIP3P water and from the electrostatic potential, as well as several approaches for fitting the dihedral parameters were tested. The performance of the different parameter sets was evaluated by molecular dynamics simulations of the macrolides in ribosome, with a distinct improvement in maintenance of key interactions observed after refinement of the initial parameters. Based on the results of the macrolide tests, recommended procedures for parametrizing very large molecules using ffTK are given. \u00a9 2015 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24043","type":"journal-article","created":{"date-parts":[[2015,8,17]],"date-time":"2015-08-17T14:13:06Z","timestamp":1439820786000},"page":"2052-2063","source":"Crossref","is-referenced-by-count":19,"title":["Parametrization of macrolide antibiotics using the force field toolkit"],"prefix":"10.1002","volume":"36","author":[{"given":"Anna","family":"Pavlova","sequence":"first","affiliation":[{"name":"School of Physics and School of Chemistry, Georgia Institute of Technology Atlanta 30332 Georgia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"James C","family":"Gumbart","sequence":"additional","affiliation":[{"name":"School of Physics and School of Chemistry, Georgia Institute of Technology Atlanta 30332 Georgia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2015,8,17]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1749-6632.2011.06315.x"},{"key":"e_1_2_6_2_1","first-page":"281","volume":"2","author":"McGuire J.","year":"1952","journal-title":"Antibiot. 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