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StereoFitter

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.

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Designed for chemists and researchers from different fields with questions about stereochemistry

StereoFitter

Highlights

? 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

What’s new in Mnova StereoFitter 1.1.3?

The latest version 1.1.3 was released with Mnova 14.3 and these are the main highlights:

Improved workflow in 3D correlations widget for NOE distances calculations:

Synchronize the Assignments table with the 3D Correlations table

Warnings are displayed when the tables are out of sync to allow the user to pick which table to overwrite the other

Enhanced the ‘Run StereoFitter’ progress dialog:

Show a chronological list of events that happen during the fitting process by pressing a new ‘More’ button on the dialog window

Provided support for ReSpect:

StereoFitter can now import files generated by ReSpect software

Molecules that are topologically identical (same structure) that have a different numbering system when imported to StereoFitter will be renumbered to match the active molecule (usually the assigned 2D molecule)

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 manual (p.27) of Mnova StereoFitter using NOEs to determine 3D structure from a set of conformers.

▼ CONFORMATIONAL/CONFIGURATIONAL ANALYSIS USING RDCs AND PREDICTED CHEMICAL SHIFTS

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

▼ 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.