Accept-NMR uses an input PDB file, generate symmetry-related copies of a biological molecule of interest, and predict specific user-defined classes of intermolecular contacts between these (using a user-defined distance cutoff). Sort and analyze the resulting contacts, and visualize the results using several visualization schemes in PyMOL. Predict NMR spectra, and specifically the positions of intermolecular contact cross-peaks, based on the contacts predicted and chemical shift table. It is written in Perl, utilizing Gtk2-Perl bindings to provide a cross-platform compatible graphical user interface,
Added to the Spectroscopy page.
Mnova 8.1.1 is a minor release that fixes several bugs in Mnova NMR, MS and the installation process.
Capability to update gamma value of a DOSY spectrum depending on the detected nucleus
- Withewashed view looked wrong in 2D spectra
- Peaks integrated using Peaks method did not get deleted
- Problem copy/pasting a spectrum from Mnova to MS Word as OLE
- Wrong order on assignments reported by Assignments script
- Problems opening a document with deleted molecules and with the compounds table linked to the Page Navigator
There is a page of spectroscopy applications for the Mac here.
I noticed this in the iNMR newsletter.
FREE FOR EVERYBODY Only today 22nd Feb, anybody can ask for a free key for iNMR reader 5. No questions asked. iNMR reader 5 is a 64-bit application that requires Snow Leopard (or a later OS).
A new iNMR reader is available after many months. Instead of restarting from the old version, I have started from the full edition(which includes CPM, DOSY, relaxation times and many other things missing in the old reader), from which I have removed just three commands: Save, Export and Console. In practice it's the iNMR you have appreciated in the past year at a much lower price. Another thing that changes is the key: the old key isn't good. If you already have a license, please wait until March to install this new version and ask for the key. There is no upgrade fee to pay, but remember that a disposable license can't be moved to another computer. You will receive the key valid for your old computer. To ask for a new key, please send the old one back.
The Collaborative Computing Project for NMR was updated last night. No details are available.
The Collaborative Computing Project for NMR (CCPN) is a project that aims to bring together computational aspects of the scientific community involved in NMR spectroscopy of biological molecules, especially those who work in the field of protein NMR. The CcpNmr software suite is a series of programs for macromolecular NMR spectroscopy integrated with the CCP data model. Between programs written by the CCPN, external contributions, and ‘outside’ programs integrated with the data model, it is the intention to provide one suite of programs to carry out all tasks needed in macromolecular NMR spectroscopy. The nature of the data model guarantees that any other program or suite that interfaces with the data model can be used alongside or instead of the CcpNmr suite.
CCPN will be giving a demonstration at the EUROMAR conference during the first week of July (see http://www.euromar.org/). They will also be handing out CDs with the latest release.
There is a page of spectroscopy applications for Mac OS X here.
The latest Mac version of iNMR is 5.2.4, released today. Due to popular demand it restores the slider for zero-order phase correction, which reappears side-by-side with the knob that has been in its place for a whole year. Their function is equivalent. This seems to be a case where it's better to have redundant controls.
Just got this message I thought I’d pass on.
The iNMR reader will remain at €39 for another 5 days only. Staring from Tuesday, it will return to its old (historical) price of € 50. The same applies for the student promo and the laptop extensions, everything that now costs €39 will cost €50 starting from next Tuesday.
iNMR is the only NMR software expressly written for Mac OS X, it uses Mac technologies and is tightly integrated with Mac OS X.
There is a listing of spectroscopy applications here.
After many months of beta testing the latest version of the popular Mac dedicated NMR spectroscopy application iNMR5 has been released. The key new features are tabulated below.
- Version 5 requires a 64-bit Intel chip and Snow Leopard. Version 4 is 32-bit Universal Binary and requires Tiger.
- real-time dragging
- When you drag the margins of the plot, or the integrals, or most of the objects, the plot is continuously updated. Overlay manager
- The Overlay Manager becomes non-modal and can be enlarged to show the full path of the individual documents. Sorting the overlays is simpler and more transparent.
- Manual phase correction
- The zero-order correction is controlled by a knob that never reaches the end of the run. The fine-coarse selector has many more stops. The phase panel is more compact.
- Other dialogs
- “Units and Scales” and “Colors and Levels” change the corresponding plots as soon as you click into a control. The Preferences dialog includes a “Preview” button. The color panel is no more modal. When the open dialog is open, the corresponding menu item isn't dimmed anymore. The console is more compact than in the past, but can be enlarged at will.
- Fit to overlay
- Fitting a simulated spin system is visibly faster.
- The new cursors are more specific. The horizontal palette has a single row of buttons.
- Info tool
- The interpolator is faster, more predictable and more reliable.
- The visual effect of the command ”New Page” is realistic.
- The printed area is no more centered and no more clipped.
- Shows an estimate of the T1.
Depending on your existing license you may be eligible for a free upgrade, for other users there is a small upgrade fee.
There is a list of spectroscopy applications for the Mac here