{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T15:04:23Z","timestamp":1772118263729,"version":"3.50.1"},"reference-count":72,"publisher":"Wiley","issue":"19","license":[{"start":{"date-parts":[[2020,8,4]],"date-time":"2020-08-04T00:00:00Z","timestamp":1596499200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemCatChem"],"published-print":{"date-parts":[[2020,10,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Our reliance on synthetic polymers (plastics) is causing immeasurable damage to the environment. Better alternatives are actively being sought\u2010after, such as biodegradable polyesters obtained by enzymatic synthesis. Here we compare in detail the catalytic mechanisms for poly(caprolactone) synthesis by the enzymes\n                    <jats:italic>Archaeoglobus fulgidus<\/jats:italic>\n                    carboxylesterase (AfEST) and\n                    <jats:italic>Candida antarctica<\/jats:italic>\n                    lipase B (CalB) using Quantum Mechanics\/Molecular Mechanics Molecular Dynamics simulations. In the ring\u2010opening step (rate\u2010limiting) the significantly higher free energy barrier found for AfEST is a consequence of the larger distance between the histidine\u2010aspartate pair and the oxygen of the lactone, and a shorter distance to the serine nucleophile, favouring the reverse reaction towards the initial reactants. Our results give important insights towards the design of enzymatic variants which combine high activity and high thermostability in the synthesis of poly(caprolactone), which due to its bioresorbability is of great importance for biomedical applications.\n                  <\/jats:p>","DOI":"10.1002\/cctc.202000780","type":"journal-article","created":{"date-parts":[[2020,6,12]],"date-time":"2020-06-12T11:33:20Z","timestamp":1591961600000},"page":"4845-4852","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Enzymatic Synthesis of Poly(caprolactone): A QM\/MM Study"],"prefix":"10.1002","volume":"12","author":[{"given":"Pedro R.","family":"Figueiredo","sequence":"first","affiliation":[{"name":"CNC \u2013 Center for Neuroscience and Cell Biology Institute for Interdisciplinary Research (IIIUC) University of Coimbra  3004-504 Coimbra Portugal"}]},{"given":"Beatriz C.","family":"Almeida","sequence":"additional","affiliation":[{"name":"CNC \u2013 Center for Neuroscience and Cell Biology Institute for Interdisciplinary Research (IIIUC) University of Coimbra  3004-504 Coimbra Portugal"}]},{"given":"Daniel F. A. R.","family":"Dourado","sequence":"additional","affiliation":[{"name":"Almac Sciences Department of Biocatalysis and Isotope Chemistry Almac House  20 Seagoe Industrial Estate Craigavon BT63 5QD Northern Ireland UK"}]},{"given":"Andreia F.","family":"Sousa","sequence":"additional","affiliation":[{"name":"CICECO Aveiro Institute of Materials  3810-193 Aveiro Portugal"}]},{"given":"Armando J. D.","family":"Silvestre","sequence":"additional","affiliation":[{"name":"CICECO Aveiro Institute of Materials  3810-193 Aveiro Portugal"}]},{"given":"Alexandra T. P.","family":"Carvalho","sequence":"additional","affiliation":[{"name":"CNC \u2013 Center for Neuroscience and Cell Biology Institute for Interdisciplinary Research (IIIUC) University of Coimbra  3004-504 Coimbra Portugal"}]}],"member":"311","published-online":{"date-parts":[[2020,8,4]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr900165z"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1700782"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3PY01213A"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF00701240"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jconrel.2010.12.016"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12033-018-0084-5"},{"key":"e_1_2_6_7_1","first-page":"1","author":"Espinoza S. M.","year":"2019","journal-title":"Int. J. Polym. Mater."},{"key":"e_1_2_6_8_1","unstructured":"T.\u2005M. 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