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- W4246274627 abstract "In this thesis, a protein structure determination using chemical shifts is presented. The method is implemented in the open source PHAISTOS protein simulation framework. The method combines sampling from a generative model with a coarse-grained force field and an energy function that includes chemical shifts. The method is benchmarked on folding simulations of five small proteins. In four cases the resulting structures are in excellent agreement with experimental data, the fifth case fail likely due to inaccuracies in the energy function. For the Chymotrypsin Inhibitor protein, a structure is determined using only chemical shifts recorded and assigned through automated processes. The CA-RMSD to the experimental X-ray for this structure is 1.1 Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100 residues. For Rhodopsin (225 residues) a structure is found at 2.5 Å CA-RMSD from the experimental X-ray structure, and a structure is determined for the Savinase protein (269 residues) with 2.9 Å CA-RMSD from the experimental X-ray structure." @default.
- W4246274627 created "2022-05-12" @default.
- W4246274627 creator A5032294761 @default.
- W4246274627 date "2014-04-25" @default.
- W4246274627 modified "2023-09-29" @default.
- W4246274627 title "Protein structure determination using chemical shifts" @default.
- W4246274627 doi "https://doi.org/10.7287/peerj.preprints.374" @default.
- W4246274627 hasPublicationYear "2014" @default.
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