Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian Replica Exchange coarse-grained molecular dynamics simulations of proteins

Agnieszka Karczyńska , Cezary Czaplewski , Paweł Krupa , Magdalena Mozolewska , Keehyoung Joo , Jooyoung Lee , Józef Adam Liwo

Abstract

n/a
Author Agnieszka Karczyńska PMM
Agnieszka Karczyńska,,
- Laboratory of Molecular Modeling
, Cezary Czaplewski PSP
Cezary Czaplewski,,
- Laboratory of Simulation of Polymers
, Paweł Krupa PSP - [Polish Academy of Science]
Paweł Krupa,,
- Laboratory of Simulation of Polymers
- Polska Akademia Nauk
, Magdalena Mozolewska PMM - [Polish Academy of Science]
Magdalena Mozolewska,,
- Laboratory of Molecular Modeling
- Polska Akademia Nauk
, Keehyoung Joo
Keehyoung Joo,,
-
, Jooyoung Lee
Jooyoung Lee,,
-
, Józef Adam Liwo PMM
Józef Adam Liwo,,
- Laboratory of Molecular Modeling
Journal seriesJournal of Computational Chemistry, ISSN 0192-8651 [1096-987X]
Issue year2017
Vol38
No31
Pages2730-2746
Publication size in sheets0.8
Keywords in Englishprotein-structure prediction, template-based modeling, UNRES force field, multiplexed replica exchange molecular dynamics, ergodicity
DOIDOI:10.1002/jcc.25070
URL http://onlinelibrary.wiley.com/doi/10.1002/jcc.25070/epdf
Languageen angielski
Score (nominal)35
ScoreMinisterial score = 35.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 3.229 (2) - 2016=4.602 (5)
Citation count*0
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