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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange

Agnieszka S Karczyńska1,2,3, Cezary Czaplewski1, Paweł Krupa1,4

  • 1Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, Gdańsk, 80-308, Poland.

Journal of Computational Chemistry
|September 24, 2017
PubMed

Keywords:
UNRES force fieldergodicitymultiplexed replica exchange molecular dynamicsprotein-structure predictiontemplate-based modeling

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