StereoFitter

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3D conformational and configurational analysis from NMR spectra

3D data analysis based on various forms of NMR experimental data input such as NOEs, RDCs, Js, and chemical shifts.

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15.0.1
marzo 7, 2024
15.0.1
marzo 7, 2024
15.0.1

marzo 7, 2024
- Debian 11
- RHEL 7
- RHEL 8
- RHEL 9
- Ubuntu 20.04
- Ubuntu 22.04
- AppImage

A license of Mnova NMR (version ≥14.1.1) is required for Mnova StereoFitter!

Download a suitable installer and load it into Mnova (follow the menu “File/Open”)

StereoFitter

Benefits

Computes the probability of 3D structural configurations and/or conformations.

Selects the simplest model for you.

Results are presented in order of best fit.

Various formats of external structure files are compatible: SDF; XYZ; MAE.

Chemical shifts can be computed within StereoFitter using DFT.

StereoFitter

Features

Computes the probability of 3D structural configurations and/or conformations

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.

Conformational/configurational analysis using NOEs

For NOEs, distances are easily calculated from measured cross-peak volumes with a single click.

You can find an example in the Mnova StereoFitter manual, using NOEs to determine the 3D structure from a set of conformers.

Conformational/configurational analysis using RDC’s and predicted chemical shifts

For RDCs, automatically calculate RDC values from isotropic and anisotropic spectra.

You can find an example in the Mnova StereoFitter manual, using RDCs and predicted chemical shifts to determine the 3D structure from a set of stereoisomers.

DFT Calculations

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 program.

You can find more information in the manual.

StereoFitter

Videos

Help & Resources

Guides & Manuals

Mnova StereoFitter - manual

Videos & Webinars

Mnova Tip 24 - Generation of conformational ensembles all at once

Mnova Tip 22 - Diastereoisomers Generation

Publications

Application of anisotropic NMR parameters to the confirmation of molecular structure

Computer-Assisted 3D Structure Elucidation

Unequivocal determination of complex molecular structures using anisotropic NMR measurements

StereoFitter

StereoFitter

3D conformational and configurational analysis from NMR spectra

Benefits