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

Agnieszka Karczynska, Cezary Czaplewski, Pawel Krupa, Magdalena A. Mozolewska, Keehyoung Joo, Jooyoung Lee, Adam Liwo. Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins. Journal of Computational Chemistry, 38(31):2730-2746, 2017. [doi]

Authors

Agnieszka Karczynska

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Cezary Czaplewski

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Pawel Krupa

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Magdalena A. Mozolewska

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Keehyoung Joo

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Jooyoung Lee

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Adam Liwo

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