Drugs are designed and validated based on physicochemical data on their interactions with target proteins. For low water-solubility drugs, however, quantitative analysis is practically impossible without accurate estimation of precipitation. Here we combined quantitative NMR with NMR titration experiments to rigorously quantify the interaction of the low water-solubility drug pimecrolimus with its target protein FKBP12. Notably, the dissociation constants estimated with and without consideration...
[NMR paper] Entire-Dataset Analysis of NMR Fast-Exchange Titration Spectra: A Mg(2+) Titration Analysis for HIV-1 Ribonuclease H Domain.
Entire-Dataset Analysis of NMR Fast-Exchange Titration Spectra: A Mg(2+) Titration Analysis for HIV-1 Ribonuclease H Domain.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Entire-Dataset Analysis of NMR Fast-Exchange Titration Spectra: A Mg(2+) Titration Analysis for HIV-1 Ribonuclease H Domain.
J Phys Chem B. 2016 Dec 15;120(49):12420-12431
Authors: Karki I, Christen MT, Spiriti J, Slack RL, Oda M, Kanaori K, Zuckerman DM, Ishima R
Abstract
This...
[NMR paper] GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data.
From Mendeley Biomolecular NMR group:
GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data.
Journal of biomolecular NMR (2011). Ian R Kleckner, Mark P Foster et al.
Molecular dynamics are essential for life, and nuclear magnetic resonance (NMR) spectroscopy has been used extensively to characterize these phenomena since the 1950s. For the past 15*years, the Carr-Purcell Meiboom-Gill relaxation dispersion (CPMG RD) NMR experiment has afforded advanced NMR labs access to kinetic, thermodynamic, and structural details of protein and RNA dynamics in the...
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10-12-2012 09:58 AM
[NMR paper] GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data.
From Mendeley Biomolecular NMR group:
GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data.
Journal of biomolecular NMR (2011). Ian R Kleckner, Mark P Foster et al.
Molecular dynamics are essential for life, and nuclear magnetic resonance (NMR) spectroscopy has been used extensively to characterize these phenomena since the 1950s. For the past 15*years, the Carr-Purcell Meiboom-Gill relaxation dispersion (CPMG RD) NMR experiment has afforded advanced NMR labs access to kinetic, thermodynamic, and structural details of protein and RNA dynamics in the...
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08-24-2012 08:01 PM
[KPWU blog] GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data
GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data
There is an article published at Journal of Biomolecular NMR recently which describes a package of MATLAB scripts to analyze CPMG relaxation dispersion NMR data. I haven’t done CPMG RD experiments on my target proteins, however, I know the analysis of CPMG RD data is not trivial. This program, GUARDD, seems to be a very http://stats.wordpress.com/b.gif?host=kpwu.wordpress.com&blog=76132&post=629&subd=kpwu&ref=&feed=1
Go to KPWU blog to read complete post.
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12-21-2011 04:12 AM
GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data
GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data
Abstract Molecular dynamics are essential for life, and nuclear magnetic resonance (NMR) spectroscopy has been used extensively to characterize these phenomena since the 1950s. For the past 15 years, the Carr-Purcell Meiboom-Gill relaxation dispersion (CPMG RD) NMR experiment has afforded advanced NMR labs access to kinetic, thermodynamic, and structural details of protein and RNA dynamics in the crucial μs-ms time window. However, analysis of RD data is challenging because datasets are often large and...
[NMR analysis blog] Basis on qNMR: Intramolecular vs Mixtures qNMR
Basis on qNMR: Intramolecular vs Mixtures qNMR
A bit of historical background
NMR has won its reputation as a powerful tool for structure determination of organic molecules. In addition to the information provided by chemical shifts and coupling constants, the quantitative relationships existing between the peaks (or groups of peaks - multiplets) arising from the various nuclides in the sample has proven pivotal for the assignment and interpretation of NMR spectra.
Despite the fact that the concept of quantitative NMR (qNMR) has been coupled to NMR since the early 1950, shortly...