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
What’s new in Mnova StereoFitter 1.1.2?
The latest version 1.1.2 was released with Mnova 14.2.2 and these are the main highlights:
- OpenMP parallelization of conformational search (GMMX) and data fitting jobs with nearly linear scaling up to at least 16 processors. The number of threads can be set through the graphical interface or the input file.
- Implementation of the “static” version of the MMFF94 force field and improved parametrization. The MMFF94s version of the Merck force field reinforces planarity of amides. The updated parameters from Sanders et al (2019) are available in this version of the force field.
- Checking of allene and amide stereochemical configuration in GMMX conformational searches
- Improved support for Jaguar NMR computations
- Handling of new restrictions in the input file:
- J-coupling averages. Useful for fitting long-range J-couplings involving methyl groups.
- Pseudocontact shift restrictions. Fittting of pseudocontact shift data obtained in paramagnetic systems.
- Unsigned chemical shift differences.
Computation times sped up in fitting jobs and conformational searches
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