NMR Prediction and Simulation Software
Model It HNMR for advanced proton NMR prediction and simulation is a first proton NMR (HNMR) prediction software based on a molecular modeling approach and the calculation of conformers in solution, and is the result of the company’s ongoing collaboration with PERCH Solutions, Ltd. This application generates predicted proton spectrum from a chemical structure and considers factors beyond those that current proton NMR prediction packages on the market address. The software examines the effects of the stereochemistry, intra-molecular interactions, and solvent effects. By incorporating these variables into the mathematical model, chemical shifts can be predicted with greater accuracy. A complex model optimizes structures in three-dimensional space, performs Monte-Carlo analysis to generate a statistical set of conformers, and considers the effects of the solvent. The software can automatically differentiate between equivalent and nonequivalent protons based on the symmetry of the structure, but the user has the ability to modify these assignments. It part of the KnowItAll software environment, which offers drawing structures, comparing experimental and predicted spectra, searching databases, creating reports, and other features.