Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Tang-Qing Yu"'
Autor:
Chen, Jing, Guo, Zi-Yi, Yang, Guang, Wang, Xiong, Tang, Qing-Yu, Cheng, Yue-Qiong, Guo, Yi, Fu, Shui-Xi, Chen, Cai-Xiang, Han, Xiang-Jun
Publikováno v:
In Asian Pacific Journal of Tropical Medicine June 2012 5(6):476-479
Akademický článek
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Publikováno v:
Journal of the American Chemical Society. 137:3041-3050
We use Markovian milestoning molecular dynamics (MD) simulations on a tessellation of the collective variable space for CO localization in myoglobin to estimate the kinetics of entry, exit, and internal site-hopping. The tessellation is determined by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9bec59ad50f92cbacca81a5a9d2e901
https://doi.org/10.1021/ja512484q
https://doi.org/10.1021/ja512484q
Publikováno v:
Dalton Transactions. 44:14394-14402
An extra-large octahedral coordination cage (CIAC-114) was designed and modeled based on Co4-p-tert-butylsulfonylcalix[4]arene (Co4-(SC4A-SO2)) subunits and 4,4',4''-(benzene-1,3,5-triyl-tris(benzene-4,1-diyl))tribenzoate (BBB) ligands via the isomor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dde8af51d810a3efaf4e658e78cca4c0
https://doi.org/10.1039/c5dt01526j
https://doi.org/10.1039/c5dt01526j
Publikováno v:
Journal of Chemical Physics; 6/7/2014, Vol. 140 Issue 21, p214109-1-214109-13, 13p, 2 Color Photographs, 1 Diagram, 2 Charts, 10 Graphs
Publikováno v:
Journal of Chemical Physics; 4/28/2014, Vol. 140 Issue 16, p164109-1-164109-9, 9p, 2 Color Photographs, 1 Diagram, 2 Graphs
Replica exchange molecular dynamics (REMD) is a popular method to accelerate conformational sampling of complex molecular systems. The idea is to run several replicas of the system in parallel at different temperatures that are swapped periodically.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b345e4398ffa4ad35542b70a076703f5
https://europepmc.org/articles/PMC5081654/
https://europepmc.org/articles/PMC5081654/
The flavoenzyme monomeric sarcosine oxidase (MSOX) catalyzes a complex set of reactions currently lacking a consensus mechanism. A key question that arises in weighing competing mechanistic models of MSOX function is to what extent ingress of O2 from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74bc09d823516839db1d8ad3f4f73a23
https://europepmc.org/articles/PMC5501303/
https://europepmc.org/articles/PMC5501303/
Autor:
Qiang, Zhu, Alexander G, Shtukenberg, Damien J, Carter, Tang-Qing, Yu, Jingxiang, Yang, Ming, Chen, Paolo, Raiteri, Artem R, Oganov, Boaz, Pokroy, Iryna, Polishchuk, Peter J, Bygrave, Graeme M, Day, Andrew L, Rohl, Mark E, Tuckerman, Bart, Kahr
Publikováno v:
Journal of the American Chemical Society. 138(14)
Structures of the α and β phases of resorcinol, a major commodity chemical in the pharmaceutical, agrichemical, and polymer industries, were the first polymorphic pair of molecular crystals solved by X-ray analysis. It was recently stated that "no
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9ad1d0549d0d14e1d5913921a95a22c4
https://pubmed.ncbi.nlm.nih.gov/26986837
https://pubmed.ncbi.nlm.nih.gov/26986837
Autor:
Tang Qing Yu, Mark E. Tuckerman
Publikováno v:
The European Physical Journal Special Topics. 200:183-209
The implementation of holonomic constraints within measure-preserving integrators for molecular dynamics simulations in the isothermal-isobaric ensemble is considered. We review the basic methodology of generating measure-preserving integrators for t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6cae235b4411a6934a671d3d2b30231c
https://doi.org/10.1140/epjst/e2011-01524-x
https://doi.org/10.1140/epjst/e2011-01524-x