Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012602783> ?p ?o ?g. }
- W2012602783 endingPage "760" @default.
- W2012602783 startingPage "753" @default.
- W2012602783 abstract "We have constructed a coarse-grained model of crystalline cellulose to be used in molecular dynamics simulations. Using cellobiose from the recently published MARTINI coarse-grained force field for carbohydrates [Lopez, C. A. et al. J. Chem. Theory Comput. 2009, 5, 3195−3210] as a starting point, we have reparameterized the nonbonded interactions to reproduce the partitioning free energies between water and cyclohexane for a series of cellooligomers, cellobiose through cellopentaose. By extrapolating the model to longer cellooligomers, and by assigning special cellulose−cellulose nonbonded interactions, we obtain a model which gives a stable, ordered structure in water that closely resembles the crystal structure of cellulose Iβ. Furthermore, the resulting model is compatible with an existing coarse-grained force field for proteins. This is demonstrated by a simulation of the motion of the carbohydrate-binding domain of the fungal cellulase Cel7A from Trichoderma reesei on a crystalline cellulose surface. The diffusion coefficient at room temperature is calculated at Dl = 3.1 × 10−11 cm2 s−1, which is in good agreement with experimental numbers." @default.
- W2012602783 created "2016-06-24" @default.
- W2012602783 creator A5018089301 @default.
- W2012602783 creator A5040285392 @default.
- W2012602783 date "2011-01-26" @default.
- W2012602783 modified "2023-09-30" @default.
- W2012602783 title "A Coarse-Grained Model for Molecular Dynamics Simulations of Native Cellulose" @default.
- W2012602783 cites W1491824558 @default.
- W2012602783 cites W1966078827 @default.
- W2012602783 cites W1970667858 @default.
- W2012602783 cites W1976602895 @default.
- W2012602783 cites W1994366063 @default.
- W2012602783 cites W1994852665 @default.
- W2012602783 cites W1996442036 @default.
- W2012602783 cites W2005291574 @default.
- W2012602783 cites W2010634051 @default.
- W2012602783 cites W2010847667 @default.
- W2012602783 cites W2011616484 @default.
- W2012602783 cites W2015478270 @default.
- W2012602783 cites W2023100551 @default.
- W2012602783 cites W2027583522 @default.
- W2012602783 cites W2029667189 @default.
- W2012602783 cites W2033057757 @default.
- W2012602783 cites W2033532237 @default.
- W2012602783 cites W2038770548 @default.
- W2012602783 cites W2051864856 @default.
- W2012602783 cites W2054043615 @default.
- W2012602783 cites W2054598859 @default.
- W2012602783 cites W2057477511 @default.
- W2012602783 cites W2059013803 @default.
- W2012602783 cites W2059270600 @default.
- W2012602783 cites W2071342832 @default.
- W2012602783 cites W2072976471 @default.
- W2012602783 cites W2079450846 @default.
- W2012602783 cites W2081693079 @default.
- W2012602783 cites W2084524882 @default.
- W2012602783 cites W2095205431 @default.
- W2012602783 cites W2098943363 @default.
- W2012602783 cites W2105503244 @default.
- W2012602783 cites W2119267663 @default.
- W2012602783 cites W2119806687 @default.
- W2012602783 cites W2119921534 @default.
- W2012602783 cites W2123839318 @default.
- W2012602783 cites W2125938217 @default.
- W2012602783 cites W2142532813 @default.
- W2012602783 cites W2157004914 @default.
- W2012602783 cites W2157553215 @default.
- W2012602783 cites W2168031390 @default.
- W2012602783 cites W344551303 @default.
- W2012602783 cites W4206872134 @default.
- W2012602783 doi "https://doi.org/10.1021/ct100489z" @default.
- W2012602783 hasPublicationYear "2011" @default.
- W2012602783 type Work @default.
- W2012602783 sameAs 2012602783 @default.
- W2012602783 citedByCount "81" @default.
- W2012602783 countsByYear W20126027832012 @default.
- W2012602783 countsByYear W20126027832013 @default.
- W2012602783 countsByYear W20126027832014 @default.
- W2012602783 countsByYear W20126027832015 @default.
- W2012602783 countsByYear W20126027832016 @default.
- W2012602783 countsByYear W20126027832017 @default.
- W2012602783 countsByYear W20126027832018 @default.
- W2012602783 countsByYear W20126027832019 @default.
- W2012602783 countsByYear W20126027832020 @default.
- W2012602783 countsByYear W20126027832021 @default.
- W2012602783 countsByYear W20126027832022 @default.
- W2012602783 countsByYear W20126027832023 @default.
- W2012602783 crossrefType "journal-article" @default.
- W2012602783 hasAuthorship W2012602783A5018089301 @default.
- W2012602783 hasAuthorship W2012602783A5040285392 @default.
- W2012602783 hasConcept C10803110 @default.
- W2012602783 hasConcept C121332964 @default.
- W2012602783 hasConcept C141603559 @default.
- W2012602783 hasConcept C147597530 @default.
- W2012602783 hasConcept C159467904 @default.
- W2012602783 hasConcept C178790620 @default.
- W2012602783 hasConcept C185592680 @default.
- W2012602783 hasConcept C2776125036 @default.
- W2012602783 hasConcept C2779251873 @default.
- W2012602783 hasConcept C2780412358 @default.
- W2012602783 hasConcept C59593255 @default.
- W2012602783 hasConcept C62520636 @default.
- W2012602783 hasConceptScore W2012602783C10803110 @default.
- W2012602783 hasConceptScore W2012602783C121332964 @default.
- W2012602783 hasConceptScore W2012602783C141603559 @default.
- W2012602783 hasConceptScore W2012602783C147597530 @default.
- W2012602783 hasConceptScore W2012602783C159467904 @default.
- W2012602783 hasConceptScore W2012602783C178790620 @default.
- W2012602783 hasConceptScore W2012602783C185592680 @default.
- W2012602783 hasConceptScore W2012602783C2776125036 @default.
- W2012602783 hasConceptScore W2012602783C2779251873 @default.
- W2012602783 hasConceptScore W2012602783C2780412358 @default.
- W2012602783 hasConceptScore W2012602783C59593255 @default.
- W2012602783 hasConceptScore W2012602783C62520636 @default.
- W2012602783 hasIssue "3" @default.
- W2012602783 hasLocation W20126027831 @default.
- W2012602783 hasOpenAccess W2012602783 @default.
- W2012602783 hasPrimaryLocation W20126027831 @default.