FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W792397480> ?p ?o ?g. }

• W792397480 abstract "Biomolecular systems are governed by changes in free energy, and the ability to predict binding free energies provides both better understanding of biomolecular interactions and the ability to optimize them. We present the first graphical-model based approach, which we call GOBLIN (Graphical mOdel for BiomoLecular INteractions), for predicting binding free energies for all-atom models of protein complexes. Our method is physically sound in that internal energies are computed using standard molecular-mechanics force fields, and free energies are obtained by computing a rigorous approximation to the partition function of the system. Moreover, GOBLIN explicitly models both backbone and side-chain flexibility, and, when desired, employs non-linear regression to optimize force-field parameters. In tests on a benchmark set of more than 700 mutants, we show that our method is fast, running in a few minutes, and accurate, achieving root mean square errors (RMSEs) between predicted and experimental binding free energies of 2.05 kcal/mol. GOBLIN’s RMSEs are 0.55 kcal/mol better than the well-known program ROSETTA, despite the fact that we use the ROSETTA force field for computing internal energies. That is, our increase in accuracy is due to our ability to accurately estimate entropic contributions to the free energy. Finally, using our novel algorithm for optimizing force-field parameters on specific protein complexes reduced GOBLIN’s RMSE by 0.26 kcal/mol on average." @default.
• W792397480 created "2016-06-24" @default.
• W792397480 creator A5030579910 @default.
• W792397480 creator A5042353780 @default.
• W792397480 creator A5073963387 @default.
• W792397480 date "2008-01-01" @default.
• W792397480 modified "2023-09-27" @default.
• W792397480 title "A graphical model approach for predicting free energies of association for protein-protein interactions under backbone and side-chain flexibility" @default.
• W792397480 cites W1507197149 @default.
• W792397480 cites W1509196567 @default.
• W792397480 cites W1574312817 @default.
• W792397480 cites W1757046366 @default.
• W792397480 cites W1823814103 @default.
• W792397480 cites W1969644422 @default.
• W792397480 cites W1975760681 @default.
• W792397480 cites W1977186059 @default.
• W792397480 cites W1978330227 @default.
• W792397480 cites W1983079262 @default.
• W792397480 cites W1983102499 @default.
• W792397480 cites W1994906426 @default.
• W792397480 cites W2001842251 @default.
• W792397480 cites W2007995670 @default.
• W792397480 cites W2008852962 @default.
• W792397480 cites W2014772558 @default.
• W792397480 cites W2015403140 @default.
• W792397480 cites W2015447696 @default.
• W792397480 cites W2018249267 @default.
• W792397480 cites W2021271879 @default.
• W792397480 cites W2025335866 @default.
• W792397480 cites W2032558547 @default.
• W792397480 cites W2051434435 @default.
• W792397480 cites W2052030759 @default.
• W792397480 cites W2061079400 @default.
• W792397480 cites W2064878478 @default.
• W792397480 cites W2065306175 @default.
• W792397480 cites W2073125464 @default.
• W792397480 cites W2073147706 @default.
• W792397480 cites W2085764610 @default.
• W792397480 cites W2100034662 @default.
• W792397480 cites W2101017457 @default.
• W792397480 cites W2101712920 @default.
• W792397480 cites W2104176629 @default.
• W792397480 cites W2106694138 @default.
• W792397480 cites W2107008081 @default.
• W792397480 cites W2107231573 @default.
• W792397480 cites W2115339329 @default.
• W792397480 cites W2116846654 @default.
• W792397480 cites W2121895929 @default.
• W792397480 cites W2126296369 @default.
• W792397480 cites W2134059200 @default.
• W792397480 cites W2134731229 @default.
• W792397480 cites W2143075689 @default.
• W792397480 cites W2144775933 @default.
• W792397480 cites W2145350307 @default.
• W792397480 cites W2147880316 @default.
• W792397480 cites W2149575187 @default.
• W792397480 cites W2149801992 @default.
• W792397480 cites W2150155770 @default.
• W792397480 cites W2150192011 @default.
• W792397480 cites W2163238526 @default.
• W792397480 cites W2164958220 @default.
• W792397480 cites W2168989513 @default.
• W792397480 cites W2169415915 @default.
• W792397480 cites W2169968198 @default.
• W792397480 cites W2294604761 @default.
• W792397480 cites W2949504121 @default.
• W792397480 cites W1976278894 @default.
• W792397480 hasPublicationYear "2008" @default.
• W792397480 type Work @default.
• W792397480 sameAs 792397480 @default.
• W792397480 citedByCount "3" @default.
• W792397480 crossrefType "journal-article" @default.
• W792397480 hasAuthorship W792397480A5030579910 @default.
• W792397480 hasAuthorship W792397480A5042353780 @default.
• W792397480 hasAuthorship W792397480A5073963387 @default.
• W792397480 hasConcept C105795698 @default.
• W792397480 hasConcept C10803110 @default.
• W792397480 hasConcept C11413529 @default.
• W792397480 hasConcept C121332964 @default.
• W792397480 hasConcept C121864883 @default.
• W792397480 hasConcept C13280743 @default.
• W792397480 hasConcept C14036430 @default.
• W792397480 hasConcept C149635348 @default.
• W792397480 hasConcept C154945302 @default.
• W792397480 hasConcept C185592680 @default.
• W792397480 hasConcept C185798385 @default.
• W792397480 hasConcept C186060115 @default.
• W792397480 hasConcept C186370098 @default.
• W792397480 hasConcept C202444582 @default.
• W792397480 hasConcept C205649164 @default.
• W792397480 hasConcept C2780598303 @default.
• W792397480 hasConcept C33923547 @default.
• W792397480 hasConcept C41008148 @default.
• W792397480 hasConcept C58312451 @default.
• W792397480 hasConcept C62520636 @default.
• W792397480 hasConcept C78458016 @default.
• W792397480 hasConcept C86803240 @default.
• W792397480 hasConcept C9652623 @default.
• W792397480 hasConceptScore W792397480C105795698 @default.
• W792397480 hasConceptScore W792397480C10803110 @default.

• next