Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins-Reference-Cited by-同舟云学术

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

Published:2017-09-22 Issue:31 Volume:38 Page:2730-2746
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Karczyńska Agnieszka S.¹²³,Czaplewski Cezary¹,Krupa Paweł¹⁴,Mozolewska Magdalena A.¹⁵,Joo Keehyoung³⁶,Lee Jooyoung²³⁶,Liwo Adam¹²³^ORCID

Affiliation:

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

2. Center for In Silico Protein Science; Korea Institute for Advanced Study, 85 Hoegiro, Dongdaemun-gu; Seoul 02455 Republic of Korea

3. School of Computational Sciences; Korea Institute for Advanced Study, 85 Hoegiro Dongdaemun-gu; Seoul 02455 Republic of Korea

4. Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46; Warsaw PL 02668 Poland

5. Institute of Computer Science, Polish Academy of Sciences, ul. Jana Kazimierza 5; Warsaw 01-248 Poland

6. Center for Advanced Computation, Korea Institute for Advanced Study, 85 Hoegiro, Dongdaemun-gu; Seoul 02455 Republic of Korea

Funder

Narodowe Centrum Nauki

Ministry of Education, Science and Technology

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference60 articles.

1. Accurate bond and angle parameters for X-ray protein structure refinement

2. Using Xplor–NIH for NMR molecular structure determination

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