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Mnova StereoFitter

NMR-Based 3D Conformational and Configurational Analysis
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About Mnova StereoFitter

Mnova StereoFitter enables 3D structural and stereochemical analysis by combining experimental NMR observables, including NOEs, RDCs, J-couplings, chemical shifts, and anisotropic parameters, with predicted values to evaluate and rank stereochemical candidates. It generates conformers, computes theoretical NMR data, and fits them to experimental restraints using statistical scoring methods to identify the most probable 3D configuration or conformation.

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3D NMR-Driven
Analysis
Analyze stereochemistry using multiple NMR observables to derive structurally consistent three-dimensional models
Automated Candidate Ranking
Evaluate and rank stereochemical candidates using probabilistic scoring based on experimental and predicted NMR data
Integrated Conformational Search
Automatically generate and assess conformer populations to support accurate stereochemical interpretation
Clear Visual Interpretation
Inspect structures, deviations, and probabilities through intuitive graphical tools for confident decision-making

Features

Multi-Technique Input Support

Mnova StereoFitter accepts and can combine six distinct types of NMR parameters in order to calculate the best 3D structure candidate(s): distances (NOE), scalar couplings (Js), chemical shifts, and anisotropic NMR data (RDCs/RCSAs/PCSs).

Probabilistic 3D Structural Analysis

Generate 3D conformations and stereoisomers from 2D structures, compute the probability of alternative configurations, and interactively visualize, align, overlay, and filter conformer sets by energy and fit quality using multiple experimental constraints in a unified 3D calculation.

Flexible Structure Input

Potential 3D configurations and conformations of a molecule can be generated either within the software or imported from external sources. Compatible file formats include SDF, XYZ, MAE, and outputs from quantum chemistry programs such as Gaussian09/16, Orca, Jaguar, NwChem, ReSpect, and more.

 

Integrated Visualization Tools

A dedicated interactive viewer allows users to view and interact with structures in 3D, align conformers, measure properties, and filter by energy/population. 

NOE-Based 3D Structure Determination

Use NOE-derived distance restraints to evaluate conformations and stereochemical configurations, rank candidate solutions, and interactively inspect each solution to support confident structural determination.

RDC- and Chemical Shift–Based 3D Structure Determination

Automatically extract RDC values from isotropic and anisotropic spectra and combine them with predicted chemical shifts to evaluate and rank three-dimensional conformations and stereochemical candidates, with interactive inspection of each solution to support confident structural analysis.

DFT-Based Chemical Shift Prediction

Perform density functional theory (DFT)–based ¹H and ¹³C chemical shift predictions within StereoFitter using results from server-based DFT calculations, enabling higher-accuracy structural evaluation when combined with experimental NMR data. A separate DFT Predictor license is required.

Benefits

Rapid Structural Insights: Automating the generation, fitting, and evaluation of stereochemical candidates saves manual effort and significantly speeds structural determination. 

Confident 3D Structure Determination: Combining complementary NMR observables (NOEs, RDCs, J-couplings, and chemical shifts) enables confident resolution of challenging stereochemical and conformational problems beyond the reach of single data types.

Time Savings & Efficiency: StereoFitter enables chemists to locally assess plausible structures, ensuring computational hand-offs are focused, informed, and far more efficient.

Clear Results Visualization: Ordered results and interactive 3D models make it easy to present and defend structural conclusions. 

Videos

Diastereoisomers Generation

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Generation of conformational ensembles all at once
 

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Webinars

Pharmaceutical Molecule Characterization

Pharmaceutical Molecule Characterization and Structure Analysis

Exploring stereochemical characterization? Join Dr. María Victoria Silva Elipe (Amgen) for practical insights on RDC measurement strategies.
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Solve 3D structural challenges with Mnova StereoFitter

Solve 3D Structural Challenges with Mnova StereoFitter

Introducing Mnova StereoFitter, an integrated workflow for conformational and configurational analysis of small molecules in solution
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Articles

Stereofitter

A Symphony of NMR Data: Enhancing Structural Elucidation

Liquid-state NMR plays a pivotal role in resolving the structural mysteries of molecular compounds across diverse fields such as synthetic organic and inorganic chemistry, as well as medicinal chemistry.
Read More
StereoFitter

How to Use J-couplings: StereoFitter

Using J‑couplings for conformational analysis? Get a quick look at how StereoFitter applies Karplus equations and DFT predictions to streamline your workflow.
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Support

Publications

  1. Liu, Y., Navarro-Vázquez, A., R. Gil, R., Griesinger, C., E. Martin, G., Williamson, R. T. Application of anisotropic NMR parameters to the confirmation of molecular structure. Nature Protocols 14, 217-247 (2019). https://doi.org/10.1038/s41596-018-0091-9
  2. Navarro-Vázquez, A., R. Gil, R., Blinov, K., Computer-Assisted 3D Structure Elucidation (CASE-3D) of Natural Products Combining Isotropic and Anisotropic NMR Parameters. Journal of Natural Products 81, 203-210 (2018). https://doi.org/10.1021/acs.jnatprod.7b00926
  3. Liu, Y., Saurí, J., Mevers, E., Peczuh, M. W., Hiemstra, H., Clardy, J., Martin, G. E., Williamson, R. T. Unequivocal determination of complex molecular structures using anisotropic NMR measurements. Science 356, eaam5349(2017).  https://doi.org/10.1126/science.aam5349  



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