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- W1976381508 endingPage "1192" @default.
- W1976381508 startingPage "1183" @default.
- W1976381508 abstract "We report the predictive de novo folding of three two-helix proteins using the free-energy protein forcefield PFF01. Starting from random initial conformations 40-90% of the members of the simulated ensembles converge to near-native conformations. The energetically lowest conformations approach the conserved part of the native conformations to within 1.64, 1.86, and 1.84 Å for 1WQC, 1WQD, and 1WQE, respectively. An analysis of the low-lying conformations predicts the correct topology of the disulfide bridges, which are formed in additional simulations with a constraining potential. The free energy landscapes of these proteins are very simple, suggesting them as candidates for all-atom molecular dynamics simulations. In five independent simulations we find the formation of the correct secondary structure and several folding events into the tertiary structure." @default.
- W1976381508 created "2016-06-24" @default.
- W1976381508 creator A5040901701 @default.
- W1976381508 creator A5048641101 @default.
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- W1976381508 date "2007-03-23" @default.
- W1976381508 modified "2023-09-25" @default.
- W1976381508 title "De novo Folding of Two-Helix Potassium Channel Blockers with Free-Energy Models and Molecular Dynamics" @default.
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- W1976381508 doi "https://doi.org/10.1021/ct600274a" @default.
- W1976381508 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26627437" @default.
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