{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,18]],"date-time":"2026-07-18T00:20:25Z","timestamp":1784334025105,"version":"3.55.0"},"reference-count":10,"publisher":"Oxford University Press (OUP)","issue":"8","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2016,4,15]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Summary: Coarse grain (CG) models allow long-scale simulations with a much lower computational cost than that of all-atom simulations. However, the absence of atomistic detail impedes the analysis of specific atomic interactions that are determinant in most interesting biomolecular processes. In order to study these phenomena, it is necessary to reconstruct the atomistic structure from the CG representation. This structure can be analyzed by itself or be used as an onset for atomistic molecular dynamics simulations. In this work, we present a computer program that accurately reconstructs the atomistic structure from a CG model for proteins, using a simple geometrical algorithm.<\/jats:p><jats:p>Availability and implementation: The software is free and available online at http:\/\/www.ic.fcen.uba.ar\/cg2aa\/cg2aa.py<\/jats:p><jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online.<\/jats:p><jats:p>Contact: \u00a0lula@qi.fcen.uba.ar<\/jats:p>","DOI":"10.1093\/bioinformatics\/btv740","type":"journal-article","created":{"date-parts":[[2015,12,18]],"date-time":"2015-12-18T01:47:31Z","timestamp":1450403251000},"page":"1235-1237","source":"Crossref","is-referenced-by-count":76,"title":["CG2AA: backmapping protein coarse-grained structures"],"prefix":"10.1093","volume":"32","author":[{"given":"Leandro E.","family":"Lombardi","sequence":"first","affiliation":[{"name":"1 Dto. De Matem\u00e1tica - Instituto De C\u00e1lculo, Fac. de Ciencias Exactas y Naturales, Univ. De Buenos Aires.,"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marcelo A.","family":"Mart\u00ed","sequence":"additional","affiliation":[{"name":"2 Dto. De Qu\u00edmica Biol\u00f3gica - IQUIBICEN-CONICET, Fac. De Ciencias Exactas Y Naturales, Univ. de Buenos Aires.,"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Luciana","family":"Capece","sequence":"additional","affiliation":[{"name":"3 Dto. De Qu\u00edmica Inorg\u00e1nica, Anal\u00edtica Y Qu\u00edmica F\u00edsica - INQUIMAE-CONICET, Fac. De Ciencias Exactas Y Naturales, Univ. De Buenos Aires, Cdad. Universitaria, CABA C1428EGA, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2015,12,16]]},"reference":[{"key":"2023020112203634800_btv740-B1","author":"Case","year":"2015"},{"key":"2023020112203634800_btv740-B2","doi-asserted-by":"crossref","first-page":"723","DOI":"10.1021\/ct5007746","article-title":"Sirah: a structurally unbiased coarse-grained force field for proteins with aqueous solvation and long-range electrostatics","volume":"11","author":"Darr\u00e9","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2023020112203634800_btv740-B3","doi-asserted-by":"crossref","first-page":"1999","DOI":"10.1002\/jcc.10349","article-title":"A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations","volume":"24","author":"Duan","year":"2003","journal-title":"J. Comput. 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