FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2093179218> ?p ?o ?g. }

• W2093179218 endingPage "2237" @default.
• W2093179218 startingPage "2227" @default.
• W2093179218 abstract "To provide more accurate computational estimates of binding free energies in solution from molecular dynamics (MD) simulations, a separate solvation contribution for the binding ligand is determined from a linear response treatment. We use explicit water coordinates for this term and combine with MM-PBSA (molecular mechanics, Poisson−Boltzmann, and surface area contributions) in a new approach (MM-PB/LRA-SA). To assess this method, application to the binding between theophylline and its derivatives to an RNA aptamer was performed and compared with experimental binding affinities. Explicitly solvated MD trajectories were generated with the same parameter set used in the previous work by Gouda et al.,(1) who compared the relative binding of these molecules by both the MM-PBSA and thermodynamic integration methods. Substituting the linear response term for the ligand in the MM-PB/LRA-SA approach led to an improvement upon MM-PBSA when compared with experimental and thermodynamic integration results at approximately twice the computational cost. The balance between accuracy and computational expense achieved using this method suggests potential advantages in applying it in the virtual drug-screening process." @default.
• W2093179218 created "2016-06-24" @default.
• W2093179218 creator A5006553169 @default.
• W2093179218 creator A5020579549 @default.
• W2093179218 creator A5026596166 @default.
• W2093179218 creator A5042266141 @default.
• W2093179218 creator A5060035677 @default.
• W2093179218 creator A5082024795 @default.
• W2093179218 date "2010-01-26" @default.
• W2093179218 modified "2023-09-26" @default.
• W2093179218 title "Explicitly Solvated Ligand Contribution to Continuum Solvation Models for Binding Free Energies: Selectivity of Theophylline Binding to an RNA Aptamer" @default.
• W2093179218 cites W1573009101 @default.
• W2093179218 cites W1964670587 @default.
• W2093179218 cites W1975580333 @default.
• W2093179218 cites W1976499671 @default.
• W2093179218 cites W1976766429 @default.
• W2093179218 cites W1977157176 @default.
• W2093179218 cites W1978330227 @default.
• W2093179218 cites W1980618423 @default.
• W2093179218 cites W1983228283 @default.
• W2093179218 cites W1984793577 @default.
• W2093179218 cites W1988562891 @default.
• W2093179218 cites W1995807192 @default.
• W2093179218 cites W1996420136 @default.
• W2093179218 cites W1997686479 @default.
• W2093179218 cites W2000613080 @default.
• W2093179218 cites W2001266427 @default.
• W2093179218 cites W2002025936 @default.
• W2093179218 cites W2004676220 @default.
• W2093179218 cites W2006260694 @default.
• W2093179218 cites W2008459844 @default.
• W2093179218 cites W2009690079 @default.
• W2093179218 cites W2011105372 @default.
• W2093179218 cites W2016380176 @default.
• W2093179218 cites W2032518125 @default.
• W2093179218 cites W2035266068 @default.
• W2093179218 cites W2043429268 @default.
• W2093179218 cites W2045914731 @default.
• W2093179218 cites W2050774715 @default.
• W2093179218 cites W2057478725 @default.
• W2093179218 cites W2058334701 @default.
• W2093179218 cites W2063831812 @default.
• W2093179218 cites W2068465600 @default.
• W2093179218 cites W2070777040 @default.
• W2093179218 cites W2075369230 @default.
• W2093179218 cites W2082192988 @default.
• W2093179218 cites W2085726941 @default.
• W2093179218 cites W2087596862 @default.
• W2093179218 cites W2088827864 @default.
• W2093179218 cites W2101936319 @default.
• W2093179218 cites W2102697248 @default.
• W2093179218 cites W2106140689 @default.
• W2093179218 cites W2118233996 @default.
• W2093179218 cites W2122199548 @default.
• W2093179218 cites W2129512747 @default.
• W2093179218 cites W2139721558 @default.
• W2093179218 cites W2146799043 @default.
• W2093179218 cites W2170554995 @default.
• W2093179218 cites W2614767951 @default.
• W2093179218 cites W27727037 @default.
• W2093179218 cites W4238715503 @default.
• W2093179218 cites W4302592293 @default.
• W2093179218 doi "https://doi.org/10.1021/jp9059664" @default.
• W2093179218 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20099932" @default.
• W2093179218 hasPublicationYear "2010" @default.
• W2093179218 type Work @default.
• W2093179218 sameAs 2093179218 @default.
• W2093179218 citedByCount "16" @default.
• W2093179218 countsByYear W20931792182013 @default.
• W2093179218 countsByYear W20931792182015 @default.
• W2093179218 countsByYear W20931792182016 @default.
• W2093179218 countsByYear W20931792182018 @default.
• W2093179218 countsByYear W20931792182020 @default.
• W2093179218 countsByYear W20931792182021 @default.
• W2093179218 crossrefType "journal-article" @default.
• W2093179218 hasAuthorship W2093179218A5006553169 @default.
• W2093179218 hasAuthorship W2093179218A5020579549 @default.
• W2093179218 hasAuthorship W2093179218A5026596166 @default.
• W2093179218 hasAuthorship W2093179218A5042266141 @default.
• W2093179218 hasAuthorship W2093179218A5060035677 @default.
• W2093179218 hasAuthorship W2093179218A5082024795 @default.
• W2093179218 hasConcept C109757611 @default.
• W2093179218 hasConcept C116569031 @default.
• W2093179218 hasConcept C121332964 @default.
• W2093179218 hasConcept C128972844 @default.
• W2093179218 hasConcept C134018914 @default.
• W2093179218 hasConcept C141780669 @default.
• W2093179218 hasConcept C145148216 @default.
• W2093179218 hasConcept C147597530 @default.
• W2093179218 hasConcept C148093993 @default.
• W2093179218 hasConcept C170493617 @default.
• W2093179218 hasConcept C178790620 @default.
• W2093179218 hasConcept C185592680 @default.
• W2093179218 hasConcept C18762648 @default.
• W2093179218 hasConcept C25057246 @default.
• W2093179218 hasConcept C2778095195 @default.
• W2093179218 hasConcept C2780283098 @default.
• W2093179218 hasConcept C32909587 @default.

• next