Online data tools
From NMR Wiki
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=== Wishart's team=== | === Wishart's team=== | ||
| - | [http:// | + | [http://www.shiftx2.ca SHIFTX2] structure to chemical shift. predicts both the backbone and side chain |
| - | [http:// | + | [http://shiftx.wishartlab.com/ SHIFTX] structure to chemical shift |
| - | [http:// | + | [http://shifty.wishartlab.com/ SHIFTY] predict chemical shifts using only amino acid sequence |
| - | [http:// | + | [http://shiftcor.wishartlab.com/ SHIFTCOR] chemical shift re-referencing |
| + | |||
| + | [http://refdb.wishartlab.com/ RefDB] The Re-referenced Protein Chemical shift Database(RefDB) is a database of carefully corrected or re-referenced chemical shifts, derived from the BioMagRes Bank | ||
[http://wishart.biology.ualberta.ca/rci/cgi-bin/rci_cgi_1_e.py RCI] Random coil index | [http://wishart.biology.ualberta.ca/rci/cgi-bin/rci_cgi_1_e.py RCI] Random coil index | ||
| - | [http:// | + | [http://vadar.wishartlab.com/ VADAR] comprehensive geometrical analysis of protein structures |
| + | |||
| + | [http://wishartlab.com Other related programs] other related programs | ||
==Structural biology== | ==Structural biology== | ||
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[http://www.basic.northwestern.edu/biotools/proteincalc.html Calculator of Peptide properties] | [http://www.basic.northwestern.edu/biotools/proteincalc.html Calculator of Peptide properties] | ||
| - | + | ==Chemistry== | |
| + | [http://www.chemie.fu-berlin.de/cgi-bin/molform Molecular weight calculator] | ||
| + | |||
| + | [http://www.chemspider.com ChemSpider] Chemical data prediction tools & online database of >20 million molecules and Open Spectral Data | ||
| + | |||
| + | [http://spectralgame.com The Spectral Game] Practice interpreting spectra (HNMR, CNMR, IR, NIR, etc) with this fun online game. | ||
==Math== | ==Math== | ||
Current revision
Online tools, no software installation necessary.
NMR
nmr frequency map & calculator by Alex Jerschow
chemical shift referencing calculator by Jeet Chugh
Karplus equation calculator
Karplus equation according to Haasnoot et al.
Karplus equations for a variety of 3J coupling paths.
NMR calculator pulses, power levels, delays, temperature
ACD/Labs Online (I-Lab) ACD/Labs Online (I-Lab) provides a variety of free and pay-per-use services, including: NMR spectrum prediction, Systematic name generation, Physicochemical property prediction, Online database searches by structure and substructure.
Bio NMR
PINE Server (at NMRFAM, automated backbone and sidechain assignments for proteins and more)
Organic chemistry
FAFOMA fully automatic multiplet analysis. A program that determines multiplet patterns in 1D NMR spectra.
Wishart's team
SHIFTX2 structure to chemical shift. predicts both the backbone and side chain
SHIFTX structure to chemical shift
SHIFTY predict chemical shifts using only amino acid sequence
SHIFTCOR chemical shift re-referencing
RefDB The Re-referenced Protein Chemical shift Database(RefDB) is a database of carefully corrected or re-referenced chemical shifts, derived from the BioMagRes Bank
RCI Random coil index
VADAR comprehensive geometrical analysis of protein structures
Other related programs other related programs
Structural biology
Protein Structure Validation Suite
AutoDep PDB structure submission tool
iCing Structure Validation by CING
PDB file repair tool PDB files analyzed, ligands found, chains fixed, missing atoms cared
Biochemistry
Buffer recipe calculator
Molecular Biology Workbench comprehensive library of online bioinformatics tools at San Diego Super Computer Center
Calculator of Peptide properties
Chemistry
ChemSpider Chemical data prediction tools & online database of >20 million molecules and Open Spectral Data
The Spectral Game Practice interpreting spectra (HNMR, CNMR, IR, NIR, etc) with this fun online game.
Math
zunzun - may be all you need to fit curves to your data
Statistics applet at University of Baltimore
