Mestrelab Mnova StereoFitter software

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.

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.

What’s new in Mnova StereoFitter 1.1.7?

• StereoFitter 1.1.7 supports Orca 6.0
• Alignment Tensors information in StereoFitter Results Table:  When StereoFitter is executed with anisotropic data (RDC (Residual Dipolar Coupling), RCSA (Residual Chemical Shift Anisotropy), or PCS (Pseudocontact Shift)), the Alignment Tensors information is displayed at the end of the Couplings Tree, featuring two sections:
  • Alignment Tensors parameters: Alignment tensor in the molecular frame, Eigenvalues (Axx’, Ayy’, Azz’), Principal Frame, Axial Component, GDO, Asymmetry Parameter, Rhombicity Component, Rhombicity, Q, Q(error scaled).
  • Angles: Beta, cos(Beta).
• Support of anisotropic data from different alignment media: StereoFitter Results table visualizes each group of values on its corresponding tab.

Mestrelab Research: Mnova StereoFitter - what is new

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.

Mestrelab Research: Mnova StereoFitter - Computes the probability of 3D structural configurations and-or conformations

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.

Mestrelab Research: Mnova StereoFitter - Conformational-configurational analysis using NOEs

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.

Mestrelab Research: Mnova StereoFitter - Conformational-configurational analysis using RDCs and predicted chemical shifts

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.

Mestrelab Research: Mnova StereoFitter - DFT Calculations