Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
Agnieszka Karczyńska , Magdalena Mozolewska , Paweł Krupa , Artur Giełdoń , Krzysztof Bojarski , Bartłomiej Zaborowski , Józef Adam Liwo , Rafał Ślusarz , Magdalena Ślusarz , Jooyoung Lee , Keehyoung Joo , Cezary Czaplewski
AbstractKnowledge-based methods are, at present, the most effective ones for the prediction of protein structures; however, their results heavily depend on the similarity of a target sequence to those of proteins with known structures. On the other hand, the physics-based methods, although still less accurate and more expensive to execute, are independent of databases and give reasonable results where the knowledge-based methods fail because of weak sequence similarity. Therefore, a plausible approach seems to be the use of knowledge-based methods to determine the sections of the structures that correspond to sufficient sequence similarity and physics-based methods to determine the remaining structure. By participating in the 12th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP12) as the KIAS-Gdansk group, we tested our recently developed hybrid approach, in which protein-structure prediction is carried out by using the physicsbased UNRES coarse-grained energy function, with restraints derived from the server models. Best predictions among all groups were obtained for 2 targets and 80% of our models were in the upper 50% of the models submitted to CASP. Our method was also able to exclude, with about 70% confidence, the information from the servers that performed poorly on a given target. Moreover, the method resulted in the best models of 2 refinement targets and performed remarkably well on oligomeric targets.
|Journal series||Journal of Molecular Graphics & Modelling, ISSN 1093-3263, (A 25 pkt)|
|Publication size in sheets||0.5|
|Keywords in English||protein structure prediction, UNRES force field, knowledge-based methods, template-based restraints, replica exchange molecular dynamics|
|Score|| = 25.0, 20-09-2018, ArticleFromJournal|
= 25.0, 20-09-2018, ArticleFromJournal
|Publication indicators||: 2016 = 1.754 (2) - 2016=1.813 (5)|
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