{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,6]],"date-time":"2026-01-06T02:14:38Z","timestamp":1767665678813},"reference-count":55,"publisher":"Oxford University Press (OUP)","issue":"19","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2006,10,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Motivation: Interfacial water, which plays an important role in mediating biomolecular interactions, has been neglected in the modelling of biomolecular complexes.<\/jats:p>\n               <jats:p>Methods: We present a solvated docking approach that explicitly accounts for the presence of water in protein\u2013protein complexes. Our solvated docking protocol is based on the concept of the first encounter complex in which a water layer is present in-between the molecules. It mimics the pathway from this initial complex towards the final assembly in which most waters have been expelled from the interface. Docking is performed from solvated biomolecules and waters are removed in a biased Monte Carlo procedure based on water-mediated contact propensities obtained from an analysis of high-resolution crystal structures.<\/jats:p>\n               <jats:p>Results: We demonstrate the feasibility of this approach for protein\u2013protein complexes representing both \u2018wet\u2019 and \u2018dry\u2019 interfaces. Solvated docking leads to improvements both in quality and scoring. Water molecules are recovered that closely match the ones in the crystal structures.<\/jats:p>\n               <jats:p>Availabilty: Solvated docking will be made available in the future release of HADDOCK version 2.0 ().<\/jats:p>\n               <jats:p>Contact: \u00a0a.m.j.j.bonvin@chem.uu.nl<\/jats:p>\n               <jats:p>Supplementary information: \u00a0Supplementary Data are available at Bioinformatics Online.<\/jats:p>","DOI":"10.1093\/bioinformatics\/btl395","type":"journal-article","created":{"date-parts":[[2006,8,10]],"date-time":"2006-08-10T00:59:18Z","timestamp":1155171558000},"page":"2340-2347","source":"Crossref","is-referenced-by-count":132,"title":["Solvated docking: introducing water into the modelling of biomolecular complexes"],"prefix":"10.1093","volume":"22","author":[{"given":"Aalt D. 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