Nested NMR experiments combining up to five conventional NMR pulse sequences into one supersequence are introduced. The core 2D NMR techniques routinely employed in small molecule NMR spectroscopy, such as HSQC, HMQC, HMBC, COSY, NOESY, TOCSY, and similar, can be recorded in a single measurement. In this way the data collection time may be dramatically reduced and sample throughput increased for basic NMR applications, such as structure elucidation and verification in synthetic, medicinal, and natural product chemistry.NOAH's Ark: The nesting of up to five conventional NMR pulse sequences into one “NOAH supersequence”, employing only a single recovery delay, saves a significant amount of time during data collection for the analysis of small molecules. These experiments do not require specialist spectrometer hardware.
[NMR paper] NOAH - NMR Supersequences for Small Molecule Analysis and Structure Elucidation
NOAH - NMR Supersequences for Small Molecule Analysis and Structure Elucidation
Nested NMR experiments combining up to five conventional NMR pulse sequences into one supersequence are introduced. The core two-dimensional NMR techniques routinely employed in small molecule NMR, such as HSQC, HMQC, HMBC, COSY, NOESY, TOCSY and similar, can be recorded in a single measurement dramatically reducing the data collection time and increasing sample throughput for basic NMR applications to structure elucidation and verification in synthetic, medicinal and natural product chemistry.
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06-30-2017 06:14 PM
NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary
NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary
Abstract
An algorithm, CYLIB, is presented for converting molecular topology descriptions from the PDB Chemical Component Dictionary into CYANA residue library entries. The CYANA structure calculation algorithm uses torsion angle molecular dynamics for the efficient computation of three-dimensional structures from NMR-derived restraints. For this, the molecules have to be represented in torsion angle space with...
nmrlearner
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06-30-2015 11:41 AM
[NMR paper] Screening protein-small molecule interactions by NMR.
Screening protein-small molecule interactions by NMR.
Related Articles Screening protein-small molecule interactions by NMR.
Methods Mol Biol. 2013;1008:389-413
Authors: Davis B
Abstract
Nuclear magnetic resonance (NMR) is well suited to probing the interactions between ligands and macromolecular receptors. It is a truly label-free technique, requiring only the presence of atoms (usually (1)H or (19)F) which give rise to observable resonances on either the ligand or the receptor. A number of parameters associated with these resonances can...
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06-05-2013 06:53 PM
[CNS Yahoo group] How to add bond between protein residue and a small molecule in CNS
How to add bond between protein residue and a small molecule in CNS
Dear All, I'm stuck in a step where in i need to connect a bond an amino acid residue and a small molecule in CNS Thank you. Joseph
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nmrlearner
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08-07-2011 01:35 AM
Preparation of protein samples for NMR structure, function, and small-molecule screening studies.
Preparation of protein samples for NMR structure, function, and small-molecule screening studies.
Preparation of protein samples for NMR structure, function, and small-molecule screening studies.
Methods Enzymol. 2011;493:21-60
Authors: Acton TB, Xiao R, Anderson S, Aramini J, Buchwald WA, Ciccosanti C, Conover K, Everett J, Hamilton K, Huang YJ, Janjua H, Kornhaber G, Lau J, Lee DY, Liu G, Maglaqui M, Ma L, Mao L, Patel D, Rossi P, Sahdev S, Shastry R, Swapna GV, Tang Y, Tong S, Wang D, Wang H, Zhao L, Montelione GT
In this chapter, we...
nmrlearner
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03-05-2011 01:02 PM
[NMR paper] NMR structure of a complex between MDM2 and a small molecule inhibitor.
NMR structure of a complex between MDM2 and a small molecule inhibitor.
Related Articles NMR structure of a complex between MDM2 and a small molecule inhibitor.
J Biomol NMR. 2004 Oct;30(2):163-73
Authors: Fry DC, Emerson SD, Palme S, Vu BT, Liu CM, Podlaski F
MDM2 is a regulator of cell growth processes that acts by binding to the tumor suppressor protein p53 and ultimately restraining its activity. While inactivation of p53 by mutation is commonly observed in human cancers, a substantial percentage of tumors express wild type p53. In many of...
nmrlearner
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11-24-2010 10:01 PM
Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Scr
Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Screening of Antigen 85C.
Related Articles Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Screening of Antigen 85C.
J Med Chem. 2010 Nov 12;
Authors: Scheich C, Puetter V, Schade M
Protein target-based discovery of novel antibiotics has been largely unsuccessful despite rich genome information. Particularly in need are new antibiotics for tuberculosis, which kills 1.6 million people annually and shows a rapid increase in...
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11-16-2010 04:13 PM
Small Molecule NMR Scientist (B.S./ M.S.) at Novartis Ag (Cambridge, MA)
Small Molecule NMR Scientist (B.S./ M.S.) at Novartis Ag (Cambridge, MA)
using the state-of-the-art NMR methodologies. As an NMR scientist within the team, you will be responsible for ... in small molecular NMR with demonstrated success in modern NMR methodologies. Demonstrated skills in data collection...
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NOAH: NMR Supersequences for Small Molecule Analysis and Structure Elucidation
Linear Mode
