When I created this blog several years ago, one of the first links I added to my blog was to Stan's NMR Blog. Over the years I have had the pleasure to meet Stan who is a wonderful individual. His...
[Stan NMR blog] Automatic Structure Verification (ASV)
Automatic Structure Verification (ASV)
John Hollerton's reflection about the feasibility of ASV software and its usefulness
Source: Stan blog library
nmrlearner
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04-17-2011 02:33 PM
Advances in automated NMR protein structure determination.
Advances in automated NMR protein structure determination.
Advances in automated NMR protein structure determination.
Q Rev Biophys. 2011 Mar 17;:1-53
Authors: Guerry P, Herrmann T
Around half of all protein structures solved nowadays using solution-state nuclear magnetic resonance (NMR) spectroscopy have been because of automated data analysis. The pervasiveness of computational approaches in general hides, however, a more nuanced view in which the full variety and richness of the field appears. This review is structured around a comparison of...
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03-18-2011 06:00 PM
[NMR paper] Automated NMR structure calculation with CYANA.
Automated NMR structure calculation with CYANA.
Related Articles Automated NMR structure calculation with CYANA.
Methods Mol Biol. 2004;278:353-78
Authors: Güntert P
This chapter gives an introduction to automated nuclear magnetic resonance (NMR) structure calculation with the program CYANA. Given a sufficiently complete list of assigned chemical shifts and one or several lists of cross-peak positions and columns from two-, three-, or four-dimensional nuclear Overhauser effect spectroscopy (NOESY) spectra, the assignment of the NOESY...
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11-24-2010 09:25 PM
[NMR paper] Protein NMR structure determination with automated NOE-identification in the NOESY sp
Protein NMR structure determination with automated NOE-identification in the NOESY spectra using the new software ATNOS.
Related Articles Protein NMR structure determination with automated NOE-identification in the NOESY spectra using the new software ATNOS.
J Biomol NMR. 2002 Nov;24(3):171-89
Authors: Herrmann T, Güntert P, Wüthrich K
Novel algorithms are presented for automated NOESY peak picking and NOE signal identification in homonuclear 2D and heteronuclear-resolved 3D -NOESY spectra during de novo protein structure determination by NMR,...
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11-24-2010 08:58 PM
[NMR paper] Protein NMR structure determination with automated NOE assignment using the new softw
Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA.
Related Articles Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA.
J Mol Biol. 2002 May 24;319(1):209-27
Authors: Herrmann T, Güntert P, Wüthrich K
Combined automated NOE assignment and structure determination module (CANDID) is a new software for efficient NMR structure determination of proteins by automated...
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11-24-2010 08:49 PM
Automated protein NMR structure determination in solution.
Automated protein NMR structure determination in solution.
Automated protein NMR structure determination in solution.
Methods Mol Biol. 2010;673:95-127
Authors: Gronwald W, Kalbitzer HR
The main drawback of protein NMR spectroscopy today is still the extensive amount of time required for solving a single structure. The main bottleneck in this respect is the manual evaluation of the experimental spectra. A clear solution to this challenge is the development of automated methods for this purpose. At the current stage of development, this goal has...
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09-14-2010 02:03 PM
[Ryan's blog] Is There Hope for Fully Automated Structure Elucidation?- New Article Published
Source: Ryan's blog
Is There Hope for Fully Automated Structure Elucidation?- New Article Published
Computer Assisted Structure Elucidation (CASE) is a major challenge in and of itself. We've been working on this for many, many years and we continue to make huge strides in this area. The technology is sound, the software is being...
nmrlearner
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08-21-2010 08:57 PM
[Ryan's blog] A Case for more NMR, and maybe even Automated Structure Verification?
Source: Ryan's blog
A Case for more NMR, and maybe even Automated Structure Verification?
I've spent a lot of time over the past couple of years visiting both scientists and directors in Pharma and having discussions around the concept of automated structure verification, whether or not there is enough characterization being done on screens,...
Are We There Yet? Automated Structure Verification (ASV)
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