Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations

2014 ◽  
Vol 54 (2) ◽  
pp. 362-366 ◽  
Author(s):  
P. Bisignano ◽  
S. Doerr ◽  
M. J. Harvey ◽  
A. D. Favia ◽  
A. Cavalli ◽  
...  

Author(s):  
Ke Sherry Li ◽  
John G. Quinn ◽  
Matthew J. Saabye ◽  
Jesus F. Salcido Guerrero ◽  
Jim Nonomiya ◽  
...  


2006 ◽  
Vol 355 (1) ◽  
pp. 110-116 ◽  
Author(s):  
Raphaël Carapito ◽  
Benoit Gallet ◽  
André Zapun ◽  
Thierry Vernet


Author(s):  
Alfred Ludwig ◽  
Mona Nowak ◽  
Swati Kumari ◽  
Helge S. Stein ◽  
Ramona Gutkowski ◽  
...  


2018 ◽  
Vol 24 (11) ◽  
Author(s):  
Adriana M. Patarroyo-Vargas ◽  
Yaremis B. Merino-Cabrera ◽  
Jose C. Zanuncio ◽  
Francelina Rocha ◽  
Wellington G. Campos ◽  
...  


1987 ◽  
Vol 262 (8) ◽  
pp. 3754-3761
Author(s):  
A.J. Ganzhorn ◽  
D.W. Green ◽  
A.D. Hershey ◽  
R.M. Gould ◽  
B.V. Plapp


2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Yiming Chen ◽  
Chi Chen ◽  
Chen Zheng ◽  
Shyam Dwaraknath ◽  
Matthew K. Horton ◽  
...  

AbstractThe L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.



2021 ◽  
Vol 52 (4) ◽  
pp. 1159-1168
Author(s):  
Lei Zhao ◽  
Yuanxun Zhou ◽  
Hui Wang ◽  
Xuebin Chen ◽  
Lixia Yang ◽  
...  


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