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


Author Agnieszka Karczyńska (FCh / DTCh / LMM)
Agnieszka Karczyńska,,
- Laboratory of Molecular Modeling
, Cezary Czaplewski (FCh / DTCh / LSP)
Cezary Czaplewski,,
- Laboratory of Simulation of Polymers
, Paweł Krupa (FCh / DTCh / LSP) - [Polish Academy of Science]
Paweł Krupa,,
- Laboratory of Simulation of Polymers
- Polska Akademia Nauk
, Magdalena Mozolewska (FCh / DTCh / LMM) - [Polish Academy of Science]
Magdalena Mozolewska,,
- Laboratory of Molecular Modeling
- Polska Akademia Nauk
, Keehyoung Joo
Keehyoung Joo,,
, Jooyoung Lee
Jooyoung Lee,,
, Józef Adam Liwo (FCh / DTCh / LMM)
Józef Adam Liwo,,
- Laboratory of Molecular Modeling
Journal seriesJournal of Computational Chemistry, ISSN 0192-8651, [1096-987X], (A 35 pkt)
Issue year2017
Publication size in sheets0.8
Keywords in Englishprotein-structure prediction, template-based modeling, UNRES force field, multiplexed replica exchange molecular dynamics, ergodicity
ASJC Classification2605 Computational Mathematics; 1600 General Chemistry
Languageen angielski
Score (nominal)35
ScoreMinisterial score = 35.0, 24-07-2019, ArticleFromJournal
Publication indicators WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 1.297; WoS Impact Factor: 2017 = 3.221 (2) - 2017=4.161 (5)
Citation count*3 (2019-08-22)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.