FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012681491> ?p ?o ?g. }

• W2012681491 endingPage "1097" @default.
• W2012681491 startingPage "1082" @default.
• W2012681491 abstract "Abstract Cumulative Atomic Multipole Moments were calculated for all natural amino acids and symmetric cyclic hexapeptides within Self‐Consisted Field (SCF) and Density Functional Theory (DFT) approaches using a standard 6‐31G(d,p) basis set. These data were used to analyze in detail the quality and the conformational and the intermolecular transferability of molecular charge distributions expressed in the atomic multipole form. Intermolecular interaction energies were reproduced reasonably by CAMM transformed from other conformations. Good transferability of CAMM based model was also achieved between similar molecular environments, which opens a route to modeling electrostatic effects in highly symmetric (e.g., crystalline) systems. Transferability deficiencies of various charge distribution models were analyzed and attributed to different levels of multipole expansion. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1082–1097, 2001" @default.
• W2012681491 created "2016-06-24" @default.
• W2012681491 creator A5033854512 @default.
• W2012681491 creator A5056916120 @default.
• W2012681491 date "2001-05-30" @default.
• W2012681491 modified "2023-09-30" @default.
• W2012681491 title "Analysis of the transferability of atomic multipoles for amino acids in modeling macromolecular charge distribution from fragments" @default.
• W2012681491 cites W1448488108 @default.
• W2012681491 cites W1504277857 @default.
• W2012681491 cites W1513590606 @default.
• W2012681491 cites W1650728208 @default.
• W2012681491 cites W1973419720 @default.
• W2012681491 cites W1976161355 @default.
• W2012681491 cites W1984007963 @default.
• W2012681491 cites W1994139980 @default.
• W2012681491 cites W1995422200 @default.
• W2012681491 cites W2003670377 @default.
• W2012681491 cites W2004334177 @default.
• W2012681491 cites W2004422340 @default.
• W2012681491 cites W2014180960 @default.
• W2012681491 cites W2020872066 @default.
• W2012681491 cites W2022533322 @default.
• W2012681491 cites W2022950330 @default.
• W2012681491 cites W2030279887 @default.
• W2012681491 cites W2030841140 @default.
• W2012681491 cites W2032044264 @default.
• W2012681491 cites W2034603003 @default.
• W2012681491 cites W2035307896 @default.
• W2012681491 cites W2036540918 @default.
• W2012681491 cites W2046933942 @default.
• W2012681491 cites W2048758343 @default.
• W2012681491 cites W2065021335 @default.
• W2012681491 cites W2065718721 @default.
• W2012681491 cites W2070263351 @default.
• W2012681491 cites W2081066022 @default.
• W2012681491 cites W2102537419 @default.
• W2012681491 cites W2107029002 @default.
• W2012681491 cites W2108508060 @default.
• W2012681491 cites W2119564884 @default.
• W2012681491 cites W2143534385 @default.
• W2012681491 cites W2143981217 @default.
• W2012681491 cites W2146192866 @default.
• W2012681491 cites W2148941593 @default.
• W2012681491 cites W2158105451 @default.
• W2012681491 cites W4230147532 @default.
• W2012681491 doi "https://doi.org/10.1002/jcc.1068" @default.
• W2012681491 hasPublicationYear "2001" @default.
• W2012681491 type Work @default.
• W2012681491 sameAs 2012681491 @default.
• W2012681491 citedByCount "18" @default.
• W2012681491 countsByYear W20126814912012 @default.
• W2012681491 countsByYear W20126814912013 @default.
• W2012681491 countsByYear W20126814912014 @default.
• W2012681491 countsByYear W20126814912019 @default.
• W2012681491 crossrefType "journal-article" @default.
• W2012681491 hasAuthorship W2012681491A5033854512 @default.
• W2012681491 hasAuthorship W2012681491A5056916120 @default.
• W2012681491 hasConcept C119857082 @default.
• W2012681491 hasConcept C121332964 @default.
• W2012681491 hasConcept C140331021 @default.
• W2012681491 hasConcept C147597530 @default.
• W2012681491 hasConcept C150708132 @default.
• W2012681491 hasConcept C159467904 @default.
• W2012681491 hasConcept C166950319 @default.
• W2012681491 hasConcept C178790620 @default.
• W2012681491 hasConcept C184779094 @default.
• W2012681491 hasConcept C185592680 @default.
• W2012681491 hasConcept C188082385 @default.
• W2012681491 hasConcept C204389451 @default.
• W2012681491 hasConcept C32909587 @default.
• W2012681491 hasConcept C41008148 @default.
• W2012681491 hasConcept C52765159 @default.
• W2012681491 hasConcept C55493867 @default.
• W2012681491 hasConcept C59593255 @default.
• W2012681491 hasConcept C61272859 @default.
• W2012681491 hasConcept C62520636 @default.
• W2012681491 hasConceptScore W2012681491C119857082 @default.
• W2012681491 hasConceptScore W2012681491C121332964 @default.
• W2012681491 hasConceptScore W2012681491C140331021 @default.
• W2012681491 hasConceptScore W2012681491C147597530 @default.
• W2012681491 hasConceptScore W2012681491C150708132 @default.
• W2012681491 hasConceptScore W2012681491C159467904 @default.
• W2012681491 hasConceptScore W2012681491C166950319 @default.
• W2012681491 hasConceptScore W2012681491C178790620 @default.
• W2012681491 hasConceptScore W2012681491C184779094 @default.
• W2012681491 hasConceptScore W2012681491C185592680 @default.
• W2012681491 hasConceptScore W2012681491C188082385 @default.
• W2012681491 hasConceptScore W2012681491C204389451 @default.
• W2012681491 hasConceptScore W2012681491C32909587 @default.
• W2012681491 hasConceptScore W2012681491C41008148 @default.
• W2012681491 hasConceptScore W2012681491C52765159 @default.
• W2012681491 hasConceptScore W2012681491C55493867 @default.
• W2012681491 hasConceptScore W2012681491C59593255 @default.
• W2012681491 hasConceptScore W2012681491C61272859 @default.
• W2012681491 hasConceptScore W2012681491C62520636 @default.
• W2012681491 hasIssue "10" @default.
• W2012681491 hasLocation W20126814911 @default.
• W2012681491 hasOpenAccess W2012681491 @default.

• next