作者
Anna Antoniak, Patryk Wesołowski, Adam Sieradzan, Cezary Czaplewski, Emilia Lubecka, Agnieszka Lipska, Artur Giełdoń, Rafał Ślusarz, Paweł Krupa, Mateusz Kogut, Iga Biskupek, Krzysztof Bojarski, Małgorzata Kogut, Mateusz Marcisz, Martyna Maszota-Zieleniak, Sergey Samsonov, Magdalena Ślusarz, Karolina Zięba, Józef Adam Liwo
发表日期
2021
出版商
Laboratory of Molecular Modeling
简介
The UNRES force field was tested in the CASP14 experiment of protein-structure prediction, in which larger monomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (I) ab initio (the UNRES group),(II) contact-assisted (the UNRES-contact group), and (III) template-assisted (the UNRES-template group). The average Global Distance Test Total Score (GDT_TS) of theModel 1'predictions were 29.17, 39.32, and 56.37 for the UNRES, UNRES-contact, and UNRES-template predictions, respectively, increasing by 0.53, 2.24, and 3.76, respectively, compared to CASP13. It was also found that the GDT_TS of the UNRES models obtained in ab initio mode and in the contact-assisted mode decreases with the square root of chain length, while the exponent in this relationship is 0.20 for the UNRES-template group models and 0.11 for the best performing AlphaFold2 models, which suggests that incorporation of database information, which stems from protein evolution, brings in long-range correlations, thus enabling the correction of force-field inaccuracies.
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