Mnova 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.

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

Mnova StereoFitter: 45-day free trial

product_icon_download 1. Download

Download Mnova and Mnova StereoFitter for Windows or Mac

product_icon_install 2. Installation

Open Mnova and go to ‘Help /Get-Install Licenses’. Select ‘Evaluate’ for a trial

product_icon_license 3.   License

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.  

Mnova 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

Mnova StereoFitter

Features

  • 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 separated 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 (p.24)

Academic, Government & Industrial

Markets

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