Matches in SemOpenAlex for { <https://semopenalex.org/work/W4376132801> ?p ?o ?g. }
- W4376132801 endingPage "3042" @default.
- W4376132801 startingPage "3030" @default.
- W4376132801 abstract "Accelerated molecular dynamics (aMD) protocols were assessed on predicting the secondary structure of eight peptides, of which two are helical, three are β-hairpins, and three are disordered. Protocols consisted of combinations of three force fields (ff99SB, ff14SB, ff19SB) and two explicit solvation models (TIP3P and OPC), and were evaluated in two independent aMD simulations, one starting from an extended conformation, the other starting from a misfolded conformation. The results of these analyses indicate that all three combinations performed well on helical peptides. As for β-hairpins, ff19SB performed well with both solvation methods, with a slight preference for the TIP3P solvation model, even though performance was dependent on both peptide sequence and initial conformation. The ff19SB/OPC combination had the best performance on intrinsically disordered peptides. In general, ff14SB/TIP3P suffered the strongest helical bias." @default.
- W4376132801 created "2023-05-12" @default.
- W4376132801 creator A5011883001 @default.
- W4376132801 creator A5020671907 @default.
- W4376132801 creator A5058619765 @default.
- W4376132801 creator A5091923360 @default.
- W4376132801 date "2023-05-10" @default.
- W4376132801 modified "2023-09-30" @default.
- W4376132801 title "Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models" @default.
- W4376132801 cites W1965181102 @default.
- W4376132801 cites W1969234902 @default.
- W4376132801 cites W1975734016 @default.
- W4376132801 cites W1976499671 @default.
- W4376132801 cites W1980343860 @default.
- W4376132801 cites W1985070997 @default.
- W4376132801 cites W1990315216 @default.
- W4376132801 cites W1992899488 @default.
- W4376132801 cites W2006520052 @default.
- W4376132801 cites W2008708467 @default.
- W4376132801 cites W2014118668 @default.
- W4376132801 cites W2031772330 @default.
- W4376132801 cites W2047510784 @default.
- W4376132801 cites W2049475242 @default.
- W4376132801 cites W2055648985 @default.
- W4376132801 cites W2055775600 @default.
- W4376132801 cites W2056787525 @default.
- W4376132801 cites W2058125583 @default.
- W4376132801 cites W2066690664 @default.
- W4376132801 cites W2083266285 @default.
- W4376132801 cites W2084538405 @default.
- W4376132801 cites W2087524055 @default.
- W4376132801 cites W2103072162 @default.
- W4376132801 cites W2104059401 @default.
- W4376132801 cites W2144288821 @default.
- W4376132801 cites W2145647064 @default.
- W4376132801 cites W2153561802 @default.
- W4376132801 cites W2156012420 @default.
- W4376132801 cites W2161605421 @default.
- W4376132801 cites W2162256237 @default.
- W4376132801 cites W2179281648 @default.
- W4376132801 cites W2332712348 @default.
- W4376132801 cites W2335200606 @default.
- W4376132801 cites W2404280981 @default.
- W4376132801 cites W2473610101 @default.
- W4376132801 cites W2506377511 @default.
- W4376132801 cites W2607592965 @default.
- W4376132801 cites W2792254737 @default.
- W4376132801 cites W2802410482 @default.
- W4376132801 cites W2912126500 @default.
- W4376132801 cites W2921063431 @default.
- W4376132801 cites W2937433810 @default.
- W4376132801 cites W2958842278 @default.
- W4376132801 cites W2968555359 @default.
- W4376132801 cites W2971104730 @default.
- W4376132801 cites W2989052455 @default.
- W4376132801 cites W2997234557 @default.
- W4376132801 cites W3003280230 @default.
- W4376132801 cites W3010340553 @default.
- W4376132801 cites W3045000327 @default.
- W4376132801 cites W3046846478 @default.
- W4376132801 cites W3047099704 @default.
- W4376132801 cites W3048828393 @default.
- W4376132801 cites W3080264551 @default.
- W4376132801 cites W3094004932 @default.
- W4376132801 cites W3095505997 @default.
- W4376132801 cites W3099740118 @default.
- W4376132801 cites W3125369959 @default.
- W4376132801 cites W3159162141 @default.
- W4376132801 cites W3159173580 @default.
- W4376132801 cites W3196438251 @default.
- W4376132801 cites W3207144243 @default.
- W4376132801 cites W4210726777 @default.
- W4376132801 cites W4220686399 @default.
- W4376132801 cites W4223542499 @default.
- W4376132801 doi "https://doi.org/10.1021/acs.jcim.3c00138" @default.
- W4376132801 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37163419" @default.
- W4376132801 hasPublicationYear "2023" @default.
- W4376132801 type Work @default.
- W4376132801 citedByCount "0" @default.
- W4376132801 crossrefType "journal-article" @default.
- W4376132801 hasAuthorship W4376132801A5011883001 @default.
- W4376132801 hasAuthorship W4376132801A5020671907 @default.
- W4376132801 hasAuthorship W4376132801A5058619765 @default.
- W4376132801 hasAuthorship W4376132801A5091923360 @default.
- W4376132801 hasBestOaLocation W43761328011 @default.
- W4376132801 hasConcept C10803110 @default.
- W4376132801 hasConcept C119599485 @default.
- W4376132801 hasConcept C121332964 @default.
- W4376132801 hasConcept C127413603 @default.
- W4376132801 hasConcept C147597530 @default.
- W4376132801 hasConcept C148093993 @default.
- W4376132801 hasConcept C159467904 @default.
- W4376132801 hasConcept C185592680 @default.
- W4376132801 hasConcept C2776545253 @default.
- W4376132801 hasConcept C2778112365 @default.
- W4376132801 hasConcept C2779281246 @default.
- W4376132801 hasConcept C2779455329 @default.
- W4376132801 hasConcept C2780471494 @default.