Matches in SemOpenAlex for { <https://semopenalex.org/work/W1981036188> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W1981036188 endingPage "012049" @default.
- W1981036188 startingPage "012049" @default.
- W1981036188 abstract "The mechanism of action of cellulose-degrading enzymes is illuminated through a multidisciplinary collaboration that uses molecular dynamics (MD) simulations and expands the capabilities of MD codes to allow simulations of enzymes and substrates on petascale computational facilities. There is a class of glycoside hydrolase enzymes called cellulases that are thought to decrystallize and processively depolymerize cellulose using biochemical processes that are largely not understood. Understanding the mechanisms involved and improving the efficiency of this hydrolysis process through computational models and protein engineering presents a compelling grand challenge. A detailed understanding of cellulose structure, dynamics and enzyme function at the molecular level is required to direct protein engineers to the right modifications or to understand if natural thermodynamic or kinetic limits are in play. Much can be learned about processivity by conducting carefully designed molecular dynamics (MD) simulations of the binding and catalytic domains of cellulases with various substrate configurations, solvation models and thermodynamic protocols. Most of these numerical experiments, however, will require significant modification of existing code and algorithms in order to efficiently use current (terascale) and future (petascale) hardware to the degree of parallelism necessary to simulate a system of the size proposed here. This work will develop MD codes that can efficiently use terascale and petascale systems, not just for simple classical MD simulations, but also for more advanced methods, including umbrella sampling with complex restraints and reaction coordinates, transition path sampling, steered molecular dynamics, and quantum mechanical/molecular mechanical simulations of systems the size of cellulose degrading enzymes acting on cellulose." @default.
- W1981036188 created "2016-06-24" @default.
- W1981036188 creator A5006644300 @default.
- W1981036188 creator A5035554702 @default.
- W1981036188 creator A5060440052 @default.
- W1981036188 creator A5064674425 @default.
- W1981036188 creator A5068806355 @default.
- W1981036188 creator A5069061728 @default.
- W1981036188 date "2008-07-01" @default.
- W1981036188 modified "2023-09-26" @default.
- W1981036188 title "Developing improved MD codes for understanding processive cellulases" @default.
- W1981036188 cites W1993177346 @default.
- W1981036188 cites W2004303971 @default.
- W1981036188 cites W2005291574 @default.
- W1981036188 cites W2019465613 @default.
- W1981036188 cites W2058867396 @default.
- W1981036188 cites W2079866155 @default.
- W1981036188 cites W2118233996 @default.
- W1981036188 cites W2136434791 @default.
- W1981036188 cites W2150981663 @default.
- W1981036188 cites W2157004914 @default.
- W1981036188 cites W2162166182 @default.
- W1981036188 doi "https://doi.org/10.1088/1742-6596/125/1/012049" @default.
- W1981036188 hasPublicationYear "2008" @default.
- W1981036188 type Work @default.
- W1981036188 sameAs 1981036188 @default.
- W1981036188 citedByCount "2" @default.
- W1981036188 countsByYear W19810361882014 @default.
- W1981036188 crossrefType "journal-article" @default.
- W1981036188 hasAuthorship W1981036188A5006644300 @default.
- W1981036188 hasAuthorship W1981036188A5035554702 @default.
- W1981036188 hasAuthorship W1981036188A5060440052 @default.
- W1981036188 hasAuthorship W1981036188A5064674425 @default.
- W1981036188 hasAuthorship W1981036188A5068806355 @default.
- W1981036188 hasAuthorship W1981036188A5069061728 @default.
- W1981036188 hasBestOaLocation W19810361881 @default.
- W1981036188 hasConcept C141603559 @default.
- W1981036188 hasConcept C147597530 @default.
- W1981036188 hasConcept C148093993 @default.
- W1981036188 hasConcept C173608175 @default.
- W1981036188 hasConcept C178790620 @default.
- W1981036188 hasConcept C185410017 @default.
- W1981036188 hasConcept C185592680 @default.
- W1981036188 hasConcept C2779251873 @default.
- W1981036188 hasConcept C32909587 @default.
- W1981036188 hasConcept C41008148 @default.
- W1981036188 hasConcept C59593255 @default.
- W1981036188 hasConcept C83283714 @default.
- W1981036188 hasConceptScore W1981036188C141603559 @default.
- W1981036188 hasConceptScore W1981036188C147597530 @default.
- W1981036188 hasConceptScore W1981036188C148093993 @default.
- W1981036188 hasConceptScore W1981036188C173608175 @default.
- W1981036188 hasConceptScore W1981036188C178790620 @default.
- W1981036188 hasConceptScore W1981036188C185410017 @default.
- W1981036188 hasConceptScore W1981036188C185592680 @default.
- W1981036188 hasConceptScore W1981036188C2779251873 @default.
- W1981036188 hasConceptScore W1981036188C32909587 @default.
- W1981036188 hasConceptScore W1981036188C41008148 @default.
- W1981036188 hasConceptScore W1981036188C59593255 @default.
- W1981036188 hasConceptScore W1981036188C83283714 @default.
- W1981036188 hasLocation W19810361881 @default.
- W1981036188 hasLocation W19810361882 @default.
- W1981036188 hasOpenAccess W1981036188 @default.
- W1981036188 hasPrimaryLocation W19810361881 @default.
- W1981036188 hasRelatedWork W1530316177 @default.
- W1981036188 hasRelatedWork W1576446231 @default.
- W1981036188 hasRelatedWork W1978560317 @default.
- W1981036188 hasRelatedWork W1980893194 @default.
- W1981036188 hasRelatedWork W1984761979 @default.
- W1981036188 hasRelatedWork W2008081429 @default.
- W1981036188 hasRelatedWork W2108648154 @default.
- W1981036188 hasRelatedWork W2748952813 @default.
- W1981036188 hasRelatedWork W2899084033 @default.
- W1981036188 hasRelatedWork W3010203328 @default.
- W1981036188 hasVolume "125" @default.
- W1981036188 isParatext "false" @default.
- W1981036188 isRetracted "false" @default.
- W1981036188 magId "1981036188" @default.
- W1981036188 workType "article" @default.