{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T10:53:17Z","timestamp":1766400797502},"reference-count":7,"publisher":"Oxford University Press (OUP)","issue":"11","license":[{"start":{"date-parts":[[2018,1,15]],"date-time":"2018-01-15T00:00:00Z","timestamp":1515974400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/about_us\/legal\/notices"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2018,6,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Motivation<\/jats:title>\n                  <jats:p>Water molecules in protein binding sites play essential roles in biological processes. The popular 3D-RISM prediction method can calculate the solvent density distribution within minutes, but is difficult to convert it into explicit water molecules.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Results<\/jats:title>\n                  <jats:p>We present GAsol, a tool that is capable of finding the network of water molecules that best fits a particular 3D-RISM density distribution in a fast and accurate manner and that outperforms other available tools by finding the globally optimal solution thanks to its genetic algorithm.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>https:\/\/github.com\/accsc\/GAsol. BSD 3-clauses license<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/bty024","type":"journal-article","created":{"date-parts":[[2018,1,12]],"date-time":"2018-01-12T20:27:55Z","timestamp":1515788875000},"page":"1947-1948","source":"Crossref","is-referenced-by-count":25,"title":["Optimal water networks in protein cavities with GAsol and 3D-RISM"],"prefix":"10.1093","volume":"34","author":[{"given":"Lucia","family":"Fusani","sequence":"first","affiliation":[{"name":"Platform Technology and Science, GSK Medicines Research Centre, Stevenage, Hertfordshire, UK"},{"name":"Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, UK"}]},{"given":"Ian","family":"Wall","sequence":"additional","affiliation":[{"name":"Platform Technology and Science, GSK Medicines Research Centre, Stevenage, Hertfordshire, UK"}]},{"given":"David","family":"Palmer","sequence":"additional","affiliation":[{"name":"Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, UK"}]},{"given":"Alvaro","family":"Cortes","sequence":"additional","affiliation":[{"name":"Platform Technology and Science, GSK Medicines Research Centre, Stevenage, Hertfordshire, UK"}]}],"member":"286","published-online":{"date-parts":[[2018,1,15]]},"reference":[{"key":"2023012713561407400_bty024-B1","doi-asserted-by":"crossref","first-page":"2817","DOI":"10.1021\/ja0771033","article-title":"Role of the active-site solvent in the thermodynamics of factor Xa ligand binding","volume":"130","author":"Abel","year":"2008","journal-title":"J. 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