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• W2040823078 startingPage "367" @default.
• W2040823078 abstract "This study generates ensembles of decoy or test structures for eight small proteins with a variety of different folds. Between 35,000 and 200,000 decoys were generated for each protein using our four-state off-lattice model together with a novel relaxation method. These give compact self-avoiding conformations each constrained to have native secondary structure. Ensembles of these decoy conformations were used to test the ability of several types of empirical contact, surface area and distance-dependent energy functions to distinguish between correct and incorrect conformations. These tests have shown that none of the functions is able to distinguish consistently either the X-ray conformation or the near-native conformations from others which are incorrect. Certain combinations of two of these energy functions were able, however, consistently to identify X-ray structures from amongst the decoy conformations. These same combinations are better also at identifying near-native conformations, consistently finding them with a hundred-fold higher frequency than chance. The fact that these combination energy functions perform better than generally accepted energy functions suggests their future use in folding simulations and perhaps threading predictions." @default.
• W2040823078 created "2016-06-24" @default.
• W2040823078 creator A5019080704 @default.
• W2040823078 creator A5030786898 @default.
• W2040823078 date "1996-05-01" @default.
• W2040823078 modified "2023-10-17" @default.
• W2040823078 title "Energy Functions that Discriminate X-ray and Near-native Folds from Well-constructed Decoys" @default.
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• W2040823078 doi "https://doi.org/10.1006/jmbi.1996.0256" @default.
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