Related ArticlesDevelopment of a Fast Screening Method for Selecting Excipients in Formulations using MD simulations, NMR and MicroScale Thermophoresis.
Eur J Pharm Biopharm. 2020 Oct 30;:
Authors: Indrakumar S, Zalar M, Tschammer N, Pohl C, Nørgaard A, Streicher W, Harris P, Golovanov AP, H J Peters G
Abstract
Development of peptide therapeutics generally involves screening of excipients that inhibit peptide-peptide interactions, hence aggregation, and improve peptide stability. We used the therapeutic peptide plectasin to develop a fast screening method that combines microscale thermophoresis titration assays and molecular dynamics simulations to relatively rank the excipients with respect to binding affinity and to study key peptide-excipient interaction hotspots on a molecular level, respectively. Additionally, 1H-13C-HSQC NMR titration experiments were performed to validate the fast screening approach. The NMR results are in qualitative agreement with results from the fast screening method demonstrating that this approach can be reliably applied to other peptides and proteins as a fast screening method to relatively rank excipients and predict possible excipient binding sites.
PMID: 33137420 [PubMed - as supplied by publisher]
[ASAP] Selecting for Fast Protein–Protein Association As Demonstrated on a Random TEM1 Yeast Library Binding BLIP
Selecting for Fast Protein–Protein Association As Demonstrated on a Random TEM1 Yeast Library Binding BLIP
https://pubs.acs.org/appl/literatum/publisher/achs/journals/content/bichaw/0/bichaw.ahead-of-print/acs.biochem.8b00172/20180426/images/medium/bi-2018-00172v_0005.gif
Biochemistry
DOI: 10.1021/acs.biochem.8b00172
http://feeds.feedburner.com/~ff/acs/bichaw?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/bichaw/~4/oiN796Yul0U
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04-27-2018 10:26 PM
[NMR paper] Fast simulations of multidimensional NMR spectra of proteins and peptides.
Fast simulations of multidimensional NMR spectra of proteins and peptides.
Related Articles Fast simulations of multidimensional NMR spectra of proteins and peptides.
Magn Reson Chem. 2017 Sep 06;:
Authors: Vosegaard T
Abstract
To simulate full multidimensional NMR spectra of peptides and proteins in a reasonable time frame, a strategy for separating the time-consuming full-density matrix calculations from the chemical shift prediction and calculation of coupling patterns is presented. The simulation setup uses SIMPSON to...
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09-08-2017 12:52 PM
Fast and accurate MAS-DNP simulations of large spin ensembles #DNPNMR
From The DNP-NMR Blog:
Fast and accurate MAS-DNP simulations of large spin ensembles #DNPNMR
p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica}
Mentink-Vigier, F., S. Vega, and G. De Paepe, Fast and accurate MAS-DNP simulations of large spin ensembles. Phys. Chem. Chem. Phys., 2017. 19(5): p. 3506-3522.
https://www.ncbi.nlm.nih.gov/pubmed/28093594
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05-31-2017 09:18 PM
Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data
Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data
Abstract
NMR is a unique methodology for obtaining information about the conformational dynamics of proteins in heterogeneous biomolecular systems. In various NMR methods, such as transferred cross-saturation, relaxation dispersion, and paramagnetic relaxation enhancement experiments, fast determination of the signal intensity ratios in the NMR spectra with high accuracy is required for analyses of targets with low yields and stabilities. However,...
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02-14-2015 03:52 PM
[NMR paper] Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data.
Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data.
Related Articles Development of a method for reconstruction of crowded NMR spectra from undersampled time-domain data.
J Biomol NMR. 2015 Feb 13;
Authors: Ueda T, Yoshiura C, Matsumoto M, Kofuku Y, Okude J, Kondo K, Shiraishi Y, Takeuchi K, Shimada I
Abstract
NMR is a unique methodology for obtaining information about the conformational dynamics of proteins in heterogeneous biomolecular systems. In various NMR methods, such as...
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02-14-2015 03:52 PM
[NMR paper] Development of Fragment-Based n-FABS NMR Screening Applied to the Membrane Enzyme FAAH.
Development of Fragment-Based n-FABS NMR Screening Applied to the Membrane Enzyme FAAH.
Development of Fragment-Based n-FABS NMR Screening Applied to the Membrane Enzyme FAAH.
Chembiochem. 2013 Aug 5;
Authors: Lambruschini C, Veronesi M, Romeo E, Garau G, Bandiera T, Piomelli D, Scarpelli R, Dalvit C
Abstract
Despite the recognized importance of membrane proteins as pharmaceutical targets, the reliable identification of fragment hits that are able to bind these proteins is still a major challenge. Among different (19) F NMR...
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08-07-2013 01:24 PM
A microscale protein NMR sample screening pipeline
A microscale protein NMR sample screening pipeline
Abstract As part of efforts to develop improved methods for NMR protein sample preparation and structure determination, the Northeast Structural Genomics Consortium (NESG) has implemented an NMR screening pipeline for protein target selection, construct optimization, and buffer optimization, incorporating efficient microscale NMR screening of proteins using a micro-cryoprobe. The process is feasible because the newest generation probe requires only small amounts of protein, typically 30â??200 μg in 8â??35 μl volume. Extensive...
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01-09-2011 12:46 PM
[NMR paper] A general NMR method for rapid, efficient, and reliable biochemical screening.
A general NMR method for rapid, efficient, and reliable biochemical screening.
Related Articles A general NMR method for rapid, efficient, and reliable biochemical screening.
J Am Chem Soc. 2003 Nov 26;125(47):14620-5
Authors: Dalvit C, Ardini E, Flocco M, Fogliatto GP, Mongelli N, Veronesi M
High-throughput screening is usually the method of drug-lead discovery. It is now well accepted that, for a functional assay, quality is more important than quantity. The ligand-based or protein-based NMR screening methodologies for detecting compounds...