Matches in SemOpenAlex for { <https://semopenalex.org/work/W2890554428> ?p ?o ?g. }
- W2890554428 endingPage "5405" @default.
- W2890554428 startingPage "5393" @default.
- W2890554428 abstract "A new class of rare event acceleration techniques based on steered molecular dynamics (SMD) simulations is introduced. A stretching force applied on a biomolecule causes it to access large end-to-end distances. Under these conditions the biomolecule undergoes rapid conformational changes that are rare at zero-force conditions. A theory describing kinetics of a biomolecule at various stretching forces is presented. Using the theory, a master-Markov state model (master-MSM) is constructed from rates frequently accessed over a small range of force conditions. The master-MSM is shown to be applicable over a wide range of force conditions. We demonstrate application of the theory to three different biomolecular systems, namely, deca-alanine, TBA (thrombin binding aptamer), and a RNA hairpin. The master-MSM is used to estimate the kinetics at zero-force conditions, i.e., on the unbiased free-energy landscape, resulting inasmuch as 2–6 orders-of-magnitude speed-up over standard molecular dynamics." @default.
- W2890554428 created "2018-09-27" @default.
- W2890554428 creator A5010843539 @default.
- W2890554428 creator A5043448634 @default.
- W2890554428 creator A5069218072 @default.
- W2890554428 date "2018-09-13" @default.
- W2890554428 modified "2023-10-16" @default.
- W2890554428 title "Accelerated Construction of Kinetic Network Model of Biomolecules Using Steered Molecular Dynamics" @default.
- W2890554428 cites W148447519 @default.
- W2890554428 cites W1908947125 @default.
- W2890554428 cites W1971577989 @default.
- W2890554428 cites W1972758026 @default.
- W2890554428 cites W1974192366 @default.
- W2890554428 cites W1976499671 @default.
- W2890554428 cites W1977482735 @default.
- W2890554428 cites W1992899488 @default.
- W2890554428 cites W1997078388 @default.
- W2890554428 cites W1998162823 @default.
- W2890554428 cites W1999522888 @default.
- W2890554428 cites W2003530350 @default.
- W2890554428 cites W2024316435 @default.
- W2890554428 cites W2025899185 @default.
- W2890554428 cites W2028600417 @default.
- W2890554428 cites W2034078233 @default.
- W2890554428 cites W2035621643 @default.
- W2890554428 cites W2039658297 @default.
- W2890554428 cites W2041150841 @default.
- W2890554428 cites W2047378557 @default.
- W2890554428 cites W2054103452 @default.
- W2890554428 cites W2057259337 @default.
- W2890554428 cites W2060409693 @default.
- W2890554428 cites W2066414494 @default.
- W2890554428 cites W2066951434 @default.
- W2890554428 cites W2083853921 @default.
- W2890554428 cites W2086673864 @default.
- W2890554428 cites W2103945336 @default.
- W2890554428 cites W2107952203 @default.
- W2890554428 cites W2114229182 @default.
- W2890554428 cites W2129763960 @default.
- W2890554428 cites W2144062946 @default.
- W2890554428 cites W2150981663 @default.
- W2890554428 cites W2156912277 @default.
- W2890554428 cites W2158208080 @default.
- W2890554428 cites W2167017056 @default.
- W2890554428 cites W2172039086 @default.
- W2890554428 cites W2326498796 @default.
- W2890554428 cites W2496173560 @default.
- W2890554428 cites W2590138649 @default.
- W2890554428 cites W2622246134 @default.
- W2890554428 cites W2630685857 @default.
- W2890554428 cites W3101987412 @default.
- W2890554428 cites W4244429993 @default.
- W2890554428 cites W4255584963 @default.
- W2890554428 doi "https://doi.org/10.1021/acs.jctc.8b00398" @default.
- W2890554428 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30212629" @default.
- W2890554428 hasPublicationYear "2018" @default.
- W2890554428 type Work @default.
- W2890554428 sameAs 2890554428 @default.
- W2890554428 citedByCount "1" @default.
- W2890554428 countsByYear W28905544282019 @default.
- W2890554428 crossrefType "journal-article" @default.
- W2890554428 hasAuthorship W2890554428A5010843539 @default.
- W2890554428 hasAuthorship W2890554428A5043448634 @default.
- W2890554428 hasAuthorship W2890554428A5069218072 @default.
- W2890554428 hasConcept C119621388 @default.
- W2890554428 hasConcept C119857082 @default.
- W2890554428 hasConcept C121332964 @default.
- W2890554428 hasConcept C121864883 @default.
- W2890554428 hasConcept C147597530 @default.
- W2890554428 hasConcept C148898269 @default.
- W2890554428 hasConcept C159467904 @default.
- W2890554428 hasConcept C159985019 @default.
- W2890554428 hasConcept C171250308 @default.
- W2890554428 hasConcept C185592680 @default.
- W2890554428 hasConcept C186060115 @default.
- W2890554428 hasConcept C192562407 @default.
- W2890554428 hasConcept C204323151 @default.
- W2890554428 hasConcept C41008148 @default.
- W2890554428 hasConcept C49853544 @default.
- W2890554428 hasConcept C59593255 @default.
- W2890554428 hasConcept C74650414 @default.
- W2890554428 hasConcept C86803240 @default.
- W2890554428 hasConcept C97355855 @default.
- W2890554428 hasConcept C98763669 @default.
- W2890554428 hasConceptScore W2890554428C119621388 @default.
- W2890554428 hasConceptScore W2890554428C119857082 @default.
- W2890554428 hasConceptScore W2890554428C121332964 @default.
- W2890554428 hasConceptScore W2890554428C121864883 @default.
- W2890554428 hasConceptScore W2890554428C147597530 @default.
- W2890554428 hasConceptScore W2890554428C148898269 @default.
- W2890554428 hasConceptScore W2890554428C159467904 @default.
- W2890554428 hasConceptScore W2890554428C159985019 @default.
- W2890554428 hasConceptScore W2890554428C171250308 @default.
- W2890554428 hasConceptScore W2890554428C185592680 @default.
- W2890554428 hasConceptScore W2890554428C186060115 @default.
- W2890554428 hasConceptScore W2890554428C192562407 @default.
- W2890554428 hasConceptScore W2890554428C204323151 @default.
- W2890554428 hasConceptScore W2890554428C41008148 @default.