An advanced tool for 3D conformational and configurational analysis using experimental constraints from NMR spectra
Mnova StereoFitter computes the probability of 3D structural configurations and/or conformations, based on various forms of NMR experimental data input. Currently, StereoFitter can accept four distinct types of input in order to calculate the best 3D structure candidate(s): NOEs, RDCs, Js, and chemical shifts.
A license of Mnova NMR (version ≥14.1.1) is required for Mnova StereoFitter!
Not available in the ‘Advanced Plugins’ panel until installed
Designed for chemists and researchers from different fields with questions about stereochemistry
What’s new in Mnova StereoFitter 1.1?
The latest version 1.1 was released with Mnova 14.2 and these are the main highlights:
- ‘Histogram Results’ has a new way to visualize the configurational analysis results: pAIC, the logarithm of the AIC score
- ‘Histogram Results’ can be saved as a picture file to disk, and/or copied to the clipboard
- You can constrain the calculation to a defined maximum number of conformers per solution, or choose ‘Automatic’
- A progress bar is displayed in the popup window while StereoFitter is calculating the best fit
Make the most out of the highly improved Histogram results in the latest version!
Mnova StereoFitter: 45-day free trial
Download Mnova and Mnova StereoFitter for Windows or Mac
Open Mnova and go to ‘Help /Get-Install Licenses’. Select ‘Evaluate’ for a trial
Fill in the form to receive your trial license via e-mail.
IMPORTANT! You must also download an Installer for StereoFitter.
Simply choose a button below and then load it into Mnova.
- 3D conformations can be calculated from the 2D structure
- Sets of 3D conformations can be interactively viewed, aligned, overlayed, and filtered by energy level
- Stereoisomers can be computed from any 2D structure with ambiguous stereo centers
- All types of measured constraints can be used in one 3D calculation for more accuracy and precision
For NOEs, distances are easily calculated from measured cross-peak volumes with a single click.
You can find an example in the manual (p.27) of Mnova StereoFitter using NOEs to determine 3D structure from a set of conformers.
For RDCs, automatically calculate RDC values from isotropic and anisotropic spectra.
You can find an example in the manual (p.35) of Mnova StereoFitter using RDCs and predicted chemical shifts to determine 3D structure from a set of stereoisomers.
For chemical shift prediction, DFT calculations can be carried out within StereoFitter. A separate DFT Predictor license is required for running these calculations. The DFT Predictions section of the ribbon contains tools to predict 1H or 13C chemical shifts using results from a server-based DFT
You can find more information in the manual (p.24)
Academic, Government & Industrial
Who should be using Mnova StereoFitter?
- Medicinal chemists or chemists in a Drug Discovery environment
- Computational chemists
- Academic research and development groups
- Analytical chemists dealing with stereochemistry problems
- Other industries with questions about stereochemistry