{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T18:40:03Z","timestamp":1787164803330,"version":"build-2736575974"},"reference-count":40,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2012,10,9]],"date-time":"2012-10-09T00:00:00Z","timestamp":1349740800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"name":"National Science Foundation","award":["PHY-0822283, MCB 1020765"],"award-info":[{"award-number":["PHY-0822283, MCB 1020765"]}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100000011","name":"Howard Hughes Medical Institute","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100000011","id-type":"DOI","asserted-by":"crossref"}]},{"name":"National Biomedical Computation Resource"},{"name":"NSF Supercomputer Centers"},{"DOI":"10.13039\/100000968","name":"American Heart Association","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100000968","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100009159","name":"Center for Theoretical Biological Physics","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100009159","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Protein Science"],"published-print":{"date-parts":[[2012,11]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Enoyl\u2010acyl carrier protein reductase (ENR) is a crucial enzyme in the type II fatty acid synthesis pathway of many pathogens such as\n                    <jats:italic>Plasmodium falciparum<\/jats:italic>\n                    , the etiological agent of the most severe form of malaria. Because of its essential function of fatty acid double bond reduction and the absence of a human homologue,\n                    <jats:italic>Pf<\/jats:italic>\n                    ENR is an interesting drug target. Although extensive knowledge of the protein structure has been gathered over the last decade, comparatively little remains known about the dynamics of this crucial enzyme. Here, we perform extensive molecular dynamics simulations of tetrameric\n                    <jats:italic>Pf<\/jats:italic>\n                    ENR in different states of cofactor and ligand binding, and with a variety of different ligands bound. A pocket\u2010volume analysis is also performed, and virtual screening is used to identify potential druggable hotspots. The implications of the results for future drug\u2010discovery projects are discussed.\n                  <\/jats:p>","DOI":"10.1002\/pro.2155","type":"journal-article","created":{"date-parts":[[2012,9,11]],"date-time":"2012-09-11T21:33:45Z","timestamp":1347399225000},"page":"1734-1745","source":"Crossref","is-referenced-by-count":14,"title":["Dynamics of\n                    <i>Plasmodium falciparum<\/i>\n                    enoyl\u2010ACP reductase and implications on drug discovery"],"prefix":"10.1002","volume":"21","author":[{"given":"Steffen","family":"Lindert","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"J. Andrew","family":"McCammon","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2012,10,9]]},"reference":[{"key":"e_1_2_5_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2004.08.033"},{"key":"e_1_2_5_3_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-009-8704-7"},{"key":"e_1_2_5_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar700156e"},{"key":"e_1_2_5_5_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0907740106"},{"key":"e_1_2_5_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/bi9907779"},{"key":"e_1_2_5_7_2","doi-asserted-by":"publisher","DOI":"10.2174\/138945007780058942"},{"key":"e_1_2_5_8_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.270.44.26538"},{"key":"e_1_2_5_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsb.2010.11.008"},{"key":"e_1_2_5_10_2","doi-asserted-by":"publisher","DOI":"10.1517\/13543776.2011.581227"},{"key":"e_1_2_5_11_2","doi-asserted-by":"publisher","DOI":"10.1110\/ps.8.11.2529"},{"key":"e_1_2_5_12_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.273.46.30316"},{"key":"e_1_2_5_13_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0196-6553(96)90017-6"},{"key":"e_1_2_5_14_2","doi-asserted-by":"publisher","DOI":"10.1006\/bbrc.2001.6061"},{"key":"e_1_2_5_15_2","doi-asserted-by":"publisher","DOI":"10.1042\/BJ20031821"},{"key":"e_1_2_5_16_2","doi-asserted-by":"publisher","DOI":"10.5012\/bkcs.2011.32.1.162"},{"key":"e_1_2_5_17_2","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200530182"},{"key":"e_1_2_5_18_2","doi-asserted-by":"publisher","DOI":"10.3390\/molecules15020780"},{"key":"e_1_2_5_19_2","doi-asserted-by":"publisher","DOI":"10.2174\/092986711795029519"},{"key":"e_1_2_5_20_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2011.01101.x"},{"key":"e_1_2_5_21_2","doi-asserted-by":"publisher","DOI":"10.1002\/iub.412"},{"key":"e_1_2_5_22_2","doi-asserted-by":"publisher","DOI":"10.1002\/iub.327"},{"key":"e_1_2_5_23_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0365110X6200198X"},{"key":"e_1_2_5_24_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja025896h"},{"key":"e_1_2_5_25_2","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btp036"},{"key":"e_1_2_5_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/jm0341913"},{"key":"e_1_2_5_27_2","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9159-2"},{"key":"e_1_2_5_28_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0260162"},{"key":"e_1_2_5_29_2","doi-asserted-by":"publisher","DOI":"10.1002\/bip.10218"},{"key":"e_1_2_5_30_2","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bti770"},{"key":"e_1_2_5_31_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M112000200"},{"key":"e_1_2_5_32_2","first-page":"328","article-title":"Studies 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