FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1967787846> ?p ?o ?g. }

• W1967787846 endingPage "1745" @default.
• W1967787846 startingPage "1745" @default.
• W1967787846 abstract "We recently developed a novel computational methodology, referred to as QM/MM-ER, to compute free energy change associated with a chemical reaction in a condensed phase by combining the quantum mechanical / molecular mechanical (QM/MM) method with a theory of solutions. In the present review article we illustrate an outline of the QM/MM-ER method. We also present an extension of the QM/MM-ER method to compute reduction free energy of cofactor FAD (Flavin Adenine Dinucleotide) in water as well as in apoprotein by introducing a novel approach. The key of the approach is that only the excess charge involved in the reduction process is identified as a solute. The adequacy of the method is examined for the reaction in aqueous solution by comparing the result with that obtained by a conventional approach. The reduction free energy of cofactor FAD embedded in a cholesterol oxidase (PDB id = 1B4V) is computed as -163.1 kcal/mol by the QM/MM-ER approach, while it is obtained as -80.1 kcal/mol for the cofactor in water solution." @default.
• W1967787846 created "2016-06-24" @default.
• W1967787846 creator A5032662069 @default.
• W1967787846 date "2009-01-01" @default.
• W1967787846 modified "2023-10-18" @default.
• W1967787846 title "A quantum chemical approach to biological reaction with a theory of solutions" @default.
• W1967787846 cites W1550061415 @default.
• W1967787846 cites W1965016619 @default.
• W1967787846 cites W1966128885 @default.
• W1967787846 cites W1969616091 @default.
• W1967787846 cites W1972764810 @default.
• W1967787846 cites W1975502004 @default.
• W1967787846 cites W1976499671 @default.
• W1967787846 cites W1979601939 @default.
• W1967787846 cites W1983505624 @default.
• W1967787846 cites W1985095956 @default.
• W1967787846 cites W1985583109 @default.
• W1967787846 cites W1989046405 @default.
• W1967787846 cites W1992753351 @default.
• W1967787846 cites W1997151511 @default.
• W1967787846 cites W2000485464 @default.
• W1967787846 cites W2002624815 @default.
• W1967787846 cites W2003329164 @default.
• W1967787846 cites W2003604960 @default.
• W1967787846 cites W2011039932 @default.
• W1967787846 cites W2022696619 @default.
• W1967787846 cites W2023271753 @default.
• W1967787846 cites W2030976617 @default.
• W1967787846 cites W2035720425 @default.
• W1967787846 cites W2044804198 @default.
• W1967787846 cites W2046001409 @default.
• W1967787846 cites W2046991404 @default.
• W1967787846 cites W2055640329 @default.
• W1967787846 cites W2069006374 @default.
• W1967787846 cites W2069660017 @default.
• W1967787846 cites W2075389064 @default.
• W1967787846 cites W2075658275 @default.
• W1967787846 cites W2086957099 @default.
• W1967787846 cites W2143981217 @default.
• W1967787846 cites W2156761466 @default.
• W1967787846 cites W2230728100 @default.
• W1967787846 cites W27727037 @default.
• W1967787846 cites W2999526552 @default.
• W1967787846 doi "https://doi.org/10.2741/3337" @default.
• W1967787846 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19273159" @default.
• W1967787846 hasPublicationYear "2009" @default.
• W1967787846 type Work @default.
• W1967787846 sameAs 1967787846 @default.
• W1967787846 citedByCount "2" @default.
• W1967787846 countsByYear W19677878462013 @default.
• W1967787846 crossrefType "journal-article" @default.
• W1967787846 hasAuthorship W1967787846A5032662069 @default.
• W1967787846 hasBestOaLocation W19677878461 @default.
• W1967787846 hasConcept C111335779 @default.
• W1967787846 hasConcept C121332964 @default.
• W1967787846 hasConcept C146477669 @default.
• W1967787846 hasConcept C147597530 @default.
• W1967787846 hasConcept C147789679 @default.
• W1967787846 hasConcept C178790620 @default.
• W1967787846 hasConcept C181199279 @default.
• W1967787846 hasConcept C184651966 @default.
• W1967787846 hasConcept C185592680 @default.
• W1967787846 hasConcept C197957613 @default.
• W1967787846 hasConcept C20803032 @default.
• W1967787846 hasConcept C2524010 @default.
• W1967787846 hasConcept C2775859393 @default.
• W1967787846 hasConcept C2991951333 @default.
• W1967787846 hasConcept C32909587 @default.
• W1967787846 hasConcept C33093398 @default.
• W1967787846 hasConcept C33923547 @default.
• W1967787846 hasConcept C59593255 @default.
• W1967787846 hasConcept C62520636 @default.
• W1967787846 hasConcept C71995715 @default.
• W1967787846 hasConcept C84114770 @default.
• W1967787846 hasConcept C97355855 @default.
• W1967787846 hasConceptScore W1967787846C111335779 @default.
• W1967787846 hasConceptScore W1967787846C121332964 @default.
• W1967787846 hasConceptScore W1967787846C146477669 @default.
• W1967787846 hasConceptScore W1967787846C147597530 @default.
• W1967787846 hasConceptScore W1967787846C147789679 @default.
• W1967787846 hasConceptScore W1967787846C178790620 @default.
• W1967787846 hasConceptScore W1967787846C181199279 @default.
• W1967787846 hasConceptScore W1967787846C184651966 @default.
• W1967787846 hasConceptScore W1967787846C185592680 @default.
• W1967787846 hasConceptScore W1967787846C197957613 @default.
• W1967787846 hasConceptScore W1967787846C20803032 @default.
• W1967787846 hasConceptScore W1967787846C2524010 @default.
• W1967787846 hasConceptScore W1967787846C2775859393 @default.
• W1967787846 hasConceptScore W1967787846C2991951333 @default.
• W1967787846 hasConceptScore W1967787846C32909587 @default.
• W1967787846 hasConceptScore W1967787846C33093398 @default.
• W1967787846 hasConceptScore W1967787846C33923547 @default.
• W1967787846 hasConceptScore W1967787846C59593255 @default.
• W1967787846 hasConceptScore W1967787846C62520636 @default.
• W1967787846 hasConceptScore W1967787846C71995715 @default.
• W1967787846 hasConceptScore W1967787846C84114770 @default.
• W1967787846 hasConceptScore W1967787846C97355855 @default.
• W1967787846 hasIssue "14" @default.

• next