Question from NMRWiki Q&A forum software for 1D-2D spectra assignment for small molecules

		BioNMR > NMR community > News from other NMR forums
[Question from NMRWiki Q&A forum] software for 1D-2D spectra assignment for small molecules

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

View First Unread

Thread Tools

Search this Thread

Rate Thread

Display Modes

05-23-2011, 09:56 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,188

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

software for 1D-2D spectra assignment for small molecules

software for 1D-2D spectra assignment for small molecules

Please advice good software for 1D and 2D spectra assignment and structure elucidation,for small organic molecules.I'm really tired of doing these assignments on printed-out spectra with color pencils.

Check if somebody has answered this question on NMRWiki QA forum

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[Question from NMRWiki Q&A forum] About paragnetic impurities, inorganic salts, bad workups, etc. and their impact on small-molecule NMR spectra About paragnetic impurities, inorganic salts, bad workups, etc. and their impact on small-molecule NMR spectra I sometimes face the challenge of explaining to my organic chemists that, even if no impurity signals are visible in their 1H spectrum, other signs (like FID shape, very poor s/n compared to what could be expected with the sample qty, broad peaks, bad resolution...) indicate that clearly, something is wrong with their sample. Everybody would agree that it's way much easier to convince an invidual based on concrete facts ("look, here we can see solvent/starting material/side...	nmrlearner	News from other NMR forums	0	03-31-2011 09:21 PM
Two-dimensional concurrent HMQC-COSY as an approach for small molecule chemical shift assignment and compound identification Two-dimensional concurrent HMQC-COSY as an approach for small molecule chemical shift assignment and compound identification Abstract Chemical shift assignment is the first step toward the structure elucidation of natural products and other chemical compounds. We propose here the use of 2D concurrent HMQC-COSY as an experiment for rapid chemical shift assignment of small molecules. This experiment provides well-dispersed 1Hâ??13C peak patterns that are distinctive for different functional groups plus 1Hâ??1H COSY connectivities that serve to identify adjacent groups. The COSY diagonal...	nmrlearner	Journal club	0	03-09-2011 04:19 AM
Small molecules against Ebola: NMR reveals drug leads Small molecules against Ebola: NMR reveals drug leads There is neither vaccine nor cure for the Ebola virus, which causes fatal haemorrhagic fever in humans. However, a new NMR spectroscopic study by US researchers scientists has led to the discovery of a family of small molecules that apparently bind to the outer protein coat of the virus and halt its entry into human cells, so offering the possibility of an antiviral medication against the disease. Source: Spectroscopynow.com	nmrlearner	General	0	02-15-2011 09:12 AM
Scientists uncover small molecules that may prevent ebola infection : Study - Medical Daily <img alt="" height="1" width="1" /> Scientists uncover small molecules that may prevent ebola infection : Study Medical Daily Exactly how and where these small molecules bind to the virus's protein coat is now being determined through nuclear magnetic resonance spectroscopy, ... Scientists uncover small molecules that may prevent ebola infection : Study - Medical Daily More...	nmrlearner	Online News	0	01-26-2011 04:27 PM
Small molecules may prevent ebola infection - PhysOrg.com <img alt="" height="1" width="1" /> Small molecules may prevent ebola infection PhysOrg.com Exactly how and where these small molecules bind to the virus's protein coat is now being determined through nuclear magnetic resonance spectroscopy, ... and more » Small molecules may prevent ebola infection - PhysOrg.com More...	nmrlearner	Online News	0	01-20-2011 03:28 AM
[NMR paper] Efficient analysis of protein 2D NMR spectra using the software package EASY. Efficient analysis of protein 2D NMR spectra using the software package EASY. Related Articles Efficient analysis of protein 2D NMR spectra using the software package EASY. J Biomol NMR. 1991 Jul;1(2):111-30 Authors: Eccles C, GÃ¼ntert P, Billeter M, WÃ¼thrich K The program EASY supports the spectral analysis of biomacromolecular two-dimensional (2D) nuclear magnetic resonance (NMR) data. It provides a user-friendly, window-based environment in which to view spectra for interactive interpretation. In addition, it includes a number of automated...	nmrlearner	Journal club	0	08-21-2010 11:16 PM
[NMR paper] A novel approach for sequential assignment of 1H, 13C, and 15N spectra of proteins: h A novel approach for sequential assignment of 1H, 13C, and 15N spectra of proteins: heteronuclear triple-resonance three-dimensional NMR spectroscopy. Application to calmodulin. Related Articles A novel approach for sequential assignment of 1H, 13C, and 15N spectra of proteins: heteronuclear triple-resonance three-dimensional NMR spectroscopy. Application to calmodulin. Biochemistry. 1990 May 15;29(19):4659-67 Authors: Ikura M, Kay LE, Bax A A novel approach is described for obtaining sequential assignment of the backbone 1H, 13C, and 15N...	nmrlearner	Journal club	0	08-21-2010 10:48 PM
What is your opinion about the best software for process the NMR spectra? what is the best software for process the NMR spectra	steve1715	NMR Questions and Answers	1	12-17-2002 05:25 AM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is On Trackbacks are Off Pingbacks are Off Refbacks are Off