Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015647581> ?p ?o ?g. }
- W2015647581 endingPage "1633" @default.
- W2015647581 startingPage "1623" @default.
- W2015647581 abstract "Water molecules are commonplace in protein binding pockets, where they can typically form a complex between the protein and a ligand or become displaced upon ligand binding. As a result, it is often of great interest to establish both the binding free energy and location of such molecules. Several approaches to predicting the location and affinity of water molecules to proteins have been proposed and utilized in the literature, although it is often unclear which method should be used under what circumstances. We report here a comparison between three such methodologies, Just Add Water Molecules (JAWS), Grand Canonical Monte Carlo (GCMC), and double-decoupling, in the hope of understanding the advantages and limitations of each method when applied to enclosed binding sites. As a result, we have adapted the JAWS scoring procedure, allowing the binding free energies of strongly bound water molecules to be calculated to a high degree of accuracy, requiring significantly less computational effort than more rigorous approaches. The combination of JAWS and GCMC offers a route to a rapid scheme capable of both locating and scoring water molecules for rational drug design." @default.
- W2015647581 created "2016-06-24" @default.
- W2015647581 creator A5004157917 @default.
- W2015647581 creator A5041098529 @default.
- W2015647581 creator A5062970889 @default.
- W2015647581 creator A5067820273 @default.
- W2015647581 date "2014-06-06" @default.
- W2015647581 modified "2023-09-23" @default.
- W2015647581 title "Strategies to Calculate Water Binding Free Energies in Protein–Ligand Complexes" @default.
- W2015647581 cites W1572961809 @default.
- W2015647581 cites W1968280450 @default.
- W2015647581 cites W1968904047 @default.
- W2015647581 cites W1971556338 @default.
- W2015647581 cites W1971652848 @default.
- W2015647581 cites W1974818478 @default.
- W2015647581 cites W1976499671 @default.
- W2015647581 cites W1978809115 @default.
- W2015647581 cites W1982306719 @default.
- W2015647581 cites W1982440179 @default.
- W2015647581 cites W1984690321 @default.
- W2015647581 cites W1989814214 @default.
- W2015647581 cites W1992921903 @default.
- W2015647581 cites W1994938913 @default.
- W2015647581 cites W1997947637 @default.
- W2015647581 cites W1998948060 @default.
- W2015647581 cites W2001146548 @default.
- W2015647581 cites W2002454504 @default.
- W2015647581 cites W2005647584 @default.
- W2015647581 cites W2007143784 @default.
- W2015647581 cites W2011395228 @default.
- W2015647581 cites W2012500759 @default.
- W2015647581 cites W2015647379 @default.
- W2015647581 cites W2017829285 @default.
- W2015647581 cites W2019436548 @default.
- W2015647581 cites W2023989293 @default.
- W2015647581 cites W2027283324 @default.
- W2015647581 cites W2030495049 @default.
- W2015647581 cites W2032598923 @default.
- W2015647581 cites W2035660505 @default.
- W2015647581 cites W2046625459 @default.
- W2015647581 cites W2046681877 @default.
- W2015647581 cites W2055736635 @default.
- W2015647581 cites W2058698413 @default.
- W2015647581 cites W2065009334 @default.
- W2015647581 cites W2065057333 @default.
- W2015647581 cites W2067329096 @default.
- W2015647581 cites W2068307544 @default.
- W2015647581 cites W2069378493 @default.
- W2015647581 cites W2072683434 @default.
- W2015647581 cites W2073562226 @default.
- W2015647581 cites W2079591552 @default.
- W2015647581 cites W2081719547 @default.
- W2015647581 cites W2083992909 @default.
- W2015647581 cites W2086190523 @default.
- W2015647581 cites W2088351021 @default.
- W2015647581 cites W2089133471 @default.
- W2015647581 cites W2089495268 @default.
- W2015647581 cites W2090338420 @default.
- W2015647581 cites W2095471968 @default.
- W2015647581 cites W2101993641 @default.
- W2015647581 cites W2118471957 @default.
- W2015647581 cites W2122425162 @default.
- W2015647581 cites W2131288855 @default.
- W2015647581 cites W2132717858 @default.
- W2015647581 cites W2138866442 @default.
- W2015647581 cites W2147993766 @default.
- W2015647581 cites W2158272796 @default.
- W2015647581 cites W2168030379 @default.
- W2015647581 cites W2318468182 @default.
- W2015647581 doi "https://doi.org/10.1021/ci400674k" @default.
- W2015647581 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24684745" @default.
- W2015647581 hasPublicationYear "2014" @default.
- W2015647581 type Work @default.
- W2015647581 sameAs 2015647581 @default.
- W2015647581 citedByCount "46" @default.
- W2015647581 countsByYear W20156475812014 @default.
- W2015647581 countsByYear W20156475812015 @default.
- W2015647581 countsByYear W20156475812016 @default.
- W2015647581 countsByYear W20156475812017 @default.
- W2015647581 countsByYear W20156475812018 @default.
- W2015647581 countsByYear W20156475812019 @default.
- W2015647581 countsByYear W20156475812020 @default.
- W2015647581 countsByYear W20156475812021 @default.
- W2015647581 countsByYear W20156475812022 @default.
- W2015647581 crossrefType "journal-article" @default.
- W2015647581 hasAuthorship W2015647581A5004157917 @default.
- W2015647581 hasAuthorship W2015647581A5041098529 @default.
- W2015647581 hasAuthorship W2015647581A5062970889 @default.
- W2015647581 hasAuthorship W2015647581A5067820273 @default.
- W2015647581 hasBestOaLocation W20156475812 @default.
- W2015647581 hasConcept C105795698 @default.
- W2015647581 hasConcept C116569031 @default.
- W2015647581 hasConcept C121332964 @default.
- W2015647581 hasConcept C121864883 @default.
- W2015647581 hasConcept C127413603 @default.
- W2015647581 hasConcept C133731056 @default.
- W2015647581 hasConcept C147597530 @default.
- W2015647581 hasConcept C170493617 @default.