Matches in SemOpenAlex for { <https://semopenalex.org/work/W3004688691> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W3004688691 endingPage "141a" @default.
- W3004688691 startingPage "141a" @default.
- W3004688691 abstract "Physics-based biomolecular simulations are increasingly promising in modeling the folding of proteins to their native states owing to improvements in sampling techniques and force field parametrizations. One major bottleneck, however, is the vast configurational space that has to be explored in simulations in order to be able to detect the native state basin on the free energy landscape. We present MELDxMD, a molecular dynamics method that accelerates folding simulations by guiding the protein chain to low energy regions on the landscape. MELD combines the sampling of a Temperature-Hamiltonian replica exchange MD and information about the protein from distinct sources in a Bayesian approach to reduce the search space of conformations. The distinguishing feature of MELDxMD is its ability to handle ambiguous and noisy input data (experimental or bioinformatics) while keeping the detailed physics framework of atomistic MD, hence, providing Boltzmann populations and free energies. We show the utility of our method in determining protein structures using NMR data (NOE-based ambiguous contacts and backbone dihedral angles) during the CASP13 competition. MELDxMD ranked highest in accuracy amongst the participating groups in the NMR-assisted category as highlighted by results on 17 targets including a protein with real NMR data and a 326 amino acids long protein." @default.
- W3004688691 created "2020-02-14" @default.
- W3004688691 creator A5005912103 @default.
- W3004688691 creator A5010825908 @default.
- W3004688691 creator A5012485445 @default.
- W3004688691 creator A5013305919 @default.
- W3004688691 creator A5053542230 @default.
- W3004688691 creator A5063704705 @default.
- W3004688691 date "2020-02-01" @default.
- W3004688691 modified "2023-09-28" @default.
- W3004688691 title "Determining Protein Structures using Accelerated MD Simulations and Noisy Data" @default.
- W3004688691 doi "https://doi.org/10.1016/j.bpj.2019.11.895" @default.
- W3004688691 hasPublicationYear "2020" @default.
- W3004688691 type Work @default.
- W3004688691 sameAs 3004688691 @default.
- W3004688691 citedByCount "1" @default.
- W3004688691 countsByYear W30046886912022 @default.
- W3004688691 crossrefType "journal-article" @default.
- W3004688691 hasAuthorship W3004688691A5005912103 @default.
- W3004688691 hasAuthorship W3004688691A5010825908 @default.
- W3004688691 hasAuthorship W3004688691A5012485445 @default.
- W3004688691 hasAuthorship W3004688691A5013305919 @default.
- W3004688691 hasAuthorship W3004688691A5053542230 @default.
- W3004688691 hasAuthorship W3004688691A5063704705 @default.
- W3004688691 hasBestOaLocation W30046886911 @default.
- W3004688691 hasConcept C107673813 @default.
- W3004688691 hasConcept C10803110 @default.
- W3004688691 hasConcept C112887158 @default.
- W3004688691 hasConcept C119599485 @default.
- W3004688691 hasConcept C119621388 @default.
- W3004688691 hasConcept C121332964 @default.
- W3004688691 hasConcept C121864883 @default.
- W3004688691 hasConcept C127413603 @default.
- W3004688691 hasConcept C140779682 @default.
- W3004688691 hasConcept C147597530 @default.
- W3004688691 hasConcept C149635348 @default.
- W3004688691 hasConcept C154945302 @default.
- W3004688691 hasConcept C185592680 @default.
- W3004688691 hasConcept C186060115 @default.
- W3004688691 hasConcept C204328495 @default.
- W3004688691 hasConcept C2776545253 @default.
- W3004688691 hasConcept C2780513914 @default.
- W3004688691 hasConcept C32909587 @default.
- W3004688691 hasConcept C41008148 @default.
- W3004688691 hasConcept C46141821 @default.
- W3004688691 hasConcept C59593255 @default.
- W3004688691 hasConcept C62520636 @default.
- W3004688691 hasConcept C76155785 @default.
- W3004688691 hasConcept C86803240 @default.
- W3004688691 hasConcept C89025888 @default.
- W3004688691 hasConcept C94915269 @default.
- W3004688691 hasConcept C97355855 @default.
- W3004688691 hasConceptScore W3004688691C107673813 @default.
- W3004688691 hasConceptScore W3004688691C10803110 @default.
- W3004688691 hasConceptScore W3004688691C112887158 @default.
- W3004688691 hasConceptScore W3004688691C119599485 @default.
- W3004688691 hasConceptScore W3004688691C119621388 @default.
- W3004688691 hasConceptScore W3004688691C121332964 @default.
- W3004688691 hasConceptScore W3004688691C121864883 @default.
- W3004688691 hasConceptScore W3004688691C127413603 @default.
- W3004688691 hasConceptScore W3004688691C140779682 @default.
- W3004688691 hasConceptScore W3004688691C147597530 @default.
- W3004688691 hasConceptScore W3004688691C149635348 @default.
- W3004688691 hasConceptScore W3004688691C154945302 @default.
- W3004688691 hasConceptScore W3004688691C185592680 @default.
- W3004688691 hasConceptScore W3004688691C186060115 @default.
- W3004688691 hasConceptScore W3004688691C204328495 @default.
- W3004688691 hasConceptScore W3004688691C2776545253 @default.
- W3004688691 hasConceptScore W3004688691C2780513914 @default.
- W3004688691 hasConceptScore W3004688691C32909587 @default.
- W3004688691 hasConceptScore W3004688691C41008148 @default.
- W3004688691 hasConceptScore W3004688691C46141821 @default.
- W3004688691 hasConceptScore W3004688691C59593255 @default.
- W3004688691 hasConceptScore W3004688691C62520636 @default.
- W3004688691 hasConceptScore W3004688691C76155785 @default.
- W3004688691 hasConceptScore W3004688691C86803240 @default.
- W3004688691 hasConceptScore W3004688691C89025888 @default.
- W3004688691 hasConceptScore W3004688691C94915269 @default.
- W3004688691 hasConceptScore W3004688691C97355855 @default.
- W3004688691 hasIssue "3" @default.
- W3004688691 hasLocation W30046886911 @default.
- W3004688691 hasOpenAccess W3004688691 @default.
- W3004688691 hasPrimaryLocation W30046886911 @default.
- W3004688691 hasRelatedWork W126879590 @default.
- W3004688691 hasRelatedWork W1973555184 @default.
- W3004688691 hasRelatedWork W2036005114 @default.
- W3004688691 hasRelatedWork W2047598246 @default.
- W3004688691 hasRelatedWork W2090753576 @default.
- W3004688691 hasRelatedWork W2154794547 @default.
- W3004688691 hasRelatedWork W2519684817 @default.
- W3004688691 hasRelatedWork W2582566781 @default.
- W3004688691 hasRelatedWork W2958842278 @default.
- W3004688691 hasRelatedWork W3004688691 @default.
- W3004688691 hasVolume "118" @default.
- W3004688691 isParatext "false" @default.
- W3004688691 isRetracted "false" @default.
- W3004688691 magId "3004688691" @default.
- W3004688691 workType "article" @default.