Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment.

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作者： Emilia A,Lubecka ^[1] ; Agnieszka S,Karczyńska ^[2] ; Agnieszka G,Lipska ^[2] ; Adam K,Sieradzan ^[2] ; Karolina,Ziȩba ^[2] ; Celina,Sikorska ^[2] ; Urszula,Uciechowska ^[2] ; Sergey A,Samsonov ^[2] ; Paweł,Krupa ^[3] ; Magdalena A,Mozolewska ^[4] ; Łukasz,Golon ^[2] ; Artur,Giełdoń ^[2] ; Cezary,Czaplewski ^[2] ; Rafał,Ślusarz ^[2] ; Magdalena,Ślusarz ^[2] ; Silvia N,Crivelli ^[5] ; Adam,Liwo ^[6]

作者单位： Institute of Informatics, Faculty of Mathematics, Physics, and Informatics, University of Gdańsk, Wita Stwosza 57, 80-308, Gdańsk, Poland; Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308, Gdańsk, Poland. ^[1] Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308, Gdańsk, Poland. ^[2] Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, Warsaw, PL, 02668, Poland. ^[3] Institute of Computer Science, Polish Academy of Sciences, ul. Jana Kazimierza 5, Warsaw, 01-248, Poland. ^[4] Department of Computer Science, UC Davis, One Shields Ave., Davis, CA, 95616, USA. ^[5] Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308, Gdańsk, Poland; School of Computational Sciences, Korea Institute for Advanced Study, 85 Hoegiro, Dongdaemun-gu, 130-722, Seoul, Republic of Korea. Electronic address: adam.liwo@ug.edu.pl. ^[6]

关键词 Free and data-assisted modeling Multiscale modeling Replica-exchange molecular dynamics UNRES force field protein structure prediction

主题词算法(Algorithms);模型, 分子(Models, Molecular);肽类(Peptides);蛋白质构象(Protein Conformation);蛋白质类(Proteins)

DOI 10.1016/j.jmgm.2019.07.013

PMID 31376733

发布时间 2020-06-22

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