Large-Scale Analysis of Bioactive Ligand Conformational Strain Energy by Ab Initio Calculation

2021 ◽  
Vol 61 (3) ◽  
pp. 1180-1192
Author(s):  
Jiahui Tong ◽  
Suwen Zhao
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Strain Energy ◽  
Large Scale ◽  
Scale Analysis ◽  
Large Scale Analysis ◽  
Bioactive Ligand

scholarly journals Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches

2021 ◽  
Author(s):  
Mehdi A. Beniddir ◽  
Kyo Bin Kang ◽  
Grégory Genta-Jouve ◽  
Florian Huber ◽  
Simon Rogers ◽  
...  
Keyword(s):  
Natural Product ◽  
Large Scale ◽  
Scale Analysis ◽  
Computational Tools ◽  
Natural Product Discovery ◽  
Large Scale Analysis ◽  
Metabolite Annotation

This review highlights the key computational tools and emerging strategies for metabolite annotation, and discusses how these advances will enable integrated large-scale analysis to accelerate natural product discovery.

Tracking Nanostructural Evolution in Alloys: Large-Scale Analysis of Atom Probe Tomography Data on Blue Gene/L

2008 ◽  
Author(s):  
Sudip Seal ◽  
Michael Moody ◽  
Anna Ceguerra ◽  
Simon Ringer ◽  
Krishna Rajan ◽  
...  
Keyword(s):  
Atom Probe Tomography ◽  
Large Scale ◽  
Atom Probe ◽  
Scale Analysis ◽  
Large Scale Analysis ◽  
Blue Gene ◽  
Tomography Data
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