Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Van Quan Vuong"'
Autor:
Mikhail A. Hameedi, Erica T. Prates, Michael R. Garvin, Irimpan I. Mathews, B. Kirtley Amos, Omar Demerdash, Mark Bechthold, Mamta Iyer, Simin Rahighi, Daniel W. Kneller, Andrey Kovalevsky, Stephan Irle, Van-Quan Vuong, Julie C. Mitchell, Audrey Labbe, Stephanie Galanie, Soichi Wakatsuki, Daniel Jacobson
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-15 (2022)
The authors report crystallographic and computational studies that detail how SARS-CoV-2 3CLpro cleaves the host NF-κB Essential Modulator in addition to its canonical viral substrates. The association with the high fitness of SARS-CoV-2 in humans i
Externí odkaz:
https://doaj.org/article/f4a60ed5420947fea700b6dd36aeb82f
Akademický článek
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Autor:
Michael Naguib, Kaitlyn Prenger, Van Quan Vuong, Hsiu-Wen Wang, Matthew Thompson, Alexander B. Brady, Kun Liang, Peter T. Cummings, Robert L. Sacci, Ray A. Matsumoto, Stephan Irle
Publikováno v:
ACS Nano. 15:2994-3003
Layered titanium carbide (Ti3C2Tx) MXene is a promising electrode material for use in next-generation electrochemical capacitors. However, the atomic-level information needed to correlate the distribution of intercalated cations with surface redox re
Autor:
Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho
Publikováno v:
The Journal of Chemical Physics. 158:084802
Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra library. Two major computational bottlenecks of DFTB ground-state calculations
Autor:
Van-Quan Vuong, Qiang Cui
Publikováno v:
The Journal of Chemical Physics. 158:064111
To improve the performance of the third-order density-functional tight-binding method (DFTB3) for non-covalent interactions involving organic and biological molecules, a chemical-potential equalization (CPE) approach was introduced [ J. Phys. Chem. A
Publikováno v:
ACS Catalysis. 10:13314-13322
The SETD3 enzyme adds a methyl group to Ne2 of His73 in β-actin, and such methylation finetunes actin’s biochemical properties and cellular function. Here, quantum mechanics/molecular mechanics mol...
Autor:
Claudia L. Gómez-Flores, Denis Maag, Mayukh Kansari, Van-Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař, Marcus Elstner
Publikováno v:
Journal of chemical theory and computation. 18(2)
Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase space sampling, making it possible to generate free energy surfaces of complex reactions in condensed-phase environments. Such a high efficiency often comes at t
Akademický článek
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Autor:
Bobby G. Sumpter, Stephan Irle, Jenica Marie L. Madridejos, Bálint Aradi, Gregory F. Metha, Van Quan Vuong
Publikováno v:
Chemical Science
We report a parameterization of the second-order density-functional tight-binding (DFTB2) method for the quantum chemical simulation of phosphine-ligated nanoscale gold clusters, metalloids, and gold surfaces. Our parameterization extends the previou
Autor:
Soichi Wakatsuki, Stephanie Galanie, B Kirtley Amos, Daniel Jacobson, Stephan Irle, Audrey Labbe, M. A. Hameedi, O. Demerdash, Michael R. Garvin, J. C. Mitchell, Irimpan I. Mathews, Daniel W. Kneller, Erica T. Prates, Van Quan Vuong, M. Iyer, Andrey Kovalevsky, Simin Rahighi, M. Bechthold
Publikováno v:
bioRxiv
article-version (status) pre
article-version (number) 1
article-version (status) pre
article-version (number) 1
In addition to its essential role in viral polyprotein processing, the SARS-CoV-2 3C-like (3CLpro) protease can cleave human immune signaling proteins, like NF-κB Essential Modulator (NEMO) and deregulate the host immune response. Here, in vitro ass