Matches in SemOpenAlex for { <https://semopenalex.org/work/W3127619989> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W3127619989 abstract "Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enabling MD simulations to access biologically relevant timescales (e.g., beyond milliseconds) still remains challenging. These limitations include (1) quantifying which set of states have already been (sufficiently) sampled in an ensemble of MD runs, and (2) identifying novel states from which simulations can be initiated to sample rare events (e.g., sampling folding events). With the recent success of deep learning and artificial intelligence techniques in analyzing large datasets, we posit that these techniques can also be used to adaptively guide MD simulations to model such complex biological phenomena. Leveraging our recently developed unsupervised deep learning technique to cluster protein folding trajectories into partially folded intermediates, we build an iterative workflow that enables our generative model to be coupled with all-atom MD simulations to fold small protein systems on emerging high performance computing platforms. We demonstrate our approach in folding Fs-peptide and the β-β- α (BBA) fold, FSD-EY. Our adaptive workflow enables us to achieve an overall root-mean squared deviation (RMSD) to the native state of 1.6 Å and 4.4 Å respectively for Fs-peptide and FSD-EY. We also highlight some emerging challenges in the context of designing scalable workflows when data intensive deep learning techniques are coupled to compute intensive MD simulations." @default.
- W3127619989 created "2021-02-15" @default.
- W3127619989 creator A5009954932 @default.
- W3127619989 creator A5010460625 @default.
- W3127619989 creator A5028188095 @default.
- W3127619989 creator A5032222900 @default.
- W3127619989 creator A5038763846 @default.
- W3127619989 creator A5039017664 @default.
- W3127619989 creator A5054452935 @default.
- W3127619989 date "2020-03-20" @default.
- W3127619989 modified "2023-10-12" @default.
- W3127619989 title "Deep Generative Model Driven Protein Folding Simulations" @default.
- W3127619989 cites W1673310716 @default.
- W3127619989 cites W1999521416 @default.
- W3127619989 cites W2021541427 @default.
- W3127619989 cites W2037159954 @default.
- W3127619989 cites W2053348581 @default.
- W3127619989 cites W2058191353 @default.
- W3127619989 cites W2067236515 @default.
- W3127619989 cites W2069620421 @default.
- W3127619989 cites W2121400889 @default.
- W3127619989 cites W2140360927 @default.
- W3127619989 cites W2143848552 @default.
- W3127619989 cites W2164270482 @default.
- W3127619989 cites W2170711116 @default.
- W3127619989 cites W2793316145 @default.
- W3127619989 cites W2797357687 @default.
- W3127619989 cites W2915159619 @default.
- W3127619989 cites W2949221896 @default.
- W3127619989 cites W2949223833 @default.
- W3127619989 cites W2953302413 @default.
- W3127619989 cites W2963346670 @default.
- W3127619989 cites W2966250553 @default.
- W3127619989 doi "https://doi.org/10.3233/apc200023" @default.
- W3127619989 hasPublicationYear "2020" @default.
- W3127619989 type Work @default.
- W3127619989 sameAs 3127619989 @default.
- W3127619989 citedByCount "2" @default.
- W3127619989 countsByYear W31276199892021 @default.
- W3127619989 countsByYear W31276199892022 @default.
- W3127619989 crossrefType "book-chapter" @default.
- W3127619989 hasAuthorship W3127619989A5009954932 @default.
- W3127619989 hasAuthorship W3127619989A5010460625 @default.
- W3127619989 hasAuthorship W3127619989A5028188095 @default.
- W3127619989 hasAuthorship W3127619989A5032222900 @default.
- W3127619989 hasAuthorship W3127619989A5038763846 @default.
- W3127619989 hasAuthorship W3127619989A5039017664 @default.
- W3127619989 hasAuthorship W3127619989A5054452935 @default.
- W3127619989 hasBestOaLocation W31276199891 @default.
- W3127619989 hasConcept C108583219 @default.
- W3127619989 hasConcept C119599485 @default.
- W3127619989 hasConcept C119857082 @default.
- W3127619989 hasConcept C127413603 @default.
- W3127619989 hasConcept C151730666 @default.
- W3127619989 hasConcept C154945302 @default.
- W3127619989 hasConcept C177212765 @default.
- W3127619989 hasConcept C185592680 @default.
- W3127619989 hasConcept C204328495 @default.
- W3127619989 hasConcept C2776545253 @default.
- W3127619989 hasConcept C2779343474 @default.
- W3127619989 hasConcept C41008148 @default.
- W3127619989 hasConcept C459310 @default.
- W3127619989 hasConcept C48044578 @default.
- W3127619989 hasConcept C55493867 @default.
- W3127619989 hasConcept C77088390 @default.
- W3127619989 hasConcept C86803240 @default.
- W3127619989 hasConceptScore W3127619989C108583219 @default.
- W3127619989 hasConceptScore W3127619989C119599485 @default.
- W3127619989 hasConceptScore W3127619989C119857082 @default.
- W3127619989 hasConceptScore W3127619989C127413603 @default.
- W3127619989 hasConceptScore W3127619989C151730666 @default.
- W3127619989 hasConceptScore W3127619989C154945302 @default.
- W3127619989 hasConceptScore W3127619989C177212765 @default.
- W3127619989 hasConceptScore W3127619989C185592680 @default.
- W3127619989 hasConceptScore W3127619989C204328495 @default.
- W3127619989 hasConceptScore W3127619989C2776545253 @default.
- W3127619989 hasConceptScore W3127619989C2779343474 @default.
- W3127619989 hasConceptScore W3127619989C41008148 @default.
- W3127619989 hasConceptScore W3127619989C459310 @default.
- W3127619989 hasConceptScore W3127619989C48044578 @default.
- W3127619989 hasConceptScore W3127619989C55493867 @default.
- W3127619989 hasConceptScore W3127619989C77088390 @default.
- W3127619989 hasConceptScore W3127619989C86803240 @default.
- W3127619989 hasLocation W31276199891 @default.
- W3127619989 hasOpenAccess W3127619989 @default.
- W3127619989 hasPrimaryLocation W31276199891 @default.
- W3127619989 hasRelatedWork W2023600921 @default.
- W3127619989 hasRelatedWork W2055827177 @default.
- W3127619989 hasRelatedWork W2072666835 @default.
- W3127619989 hasRelatedWork W2113188411 @default.
- W3127619989 hasRelatedWork W2260493136 @default.
- W3127619989 hasRelatedWork W2382178265 @default.
- W3127619989 hasRelatedWork W2939859775 @default.
- W3127619989 hasRelatedWork W2976965029 @default.
- W3127619989 hasRelatedWork W3181407718 @default.
- W3127619989 hasRelatedWork W4210423528 @default.
- W3127619989 isParatext "false" @default.
- W3127619989 isRetracted "false" @default.
- W3127619989 magId "3127619989" @default.
- W3127619989 workType "book-chapter" @default.