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Advanced Chemistry Development (ACD/labs) [1] is a chemoinformatics company which produces software for use in handling NMR data and predicting NMR spectra. ACD/Labs offers the Aldrich library as an add-on to their general spectrum processing software and specialized NMR software products.
Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page ...
Modeller, often stylized as MODELLER, is a computer program used for homology modeling to produce models of protein tertiary structures and quaternary structures (rarer). [2] [3] It implements a method inspired by nuclear magnetic resonance spectroscopy of proteins (protein NMR), termed satisfaction of spatial restraints, by which a set of geometrical criteria are used to create a probability ...
Advanced Chemistry Development, Inc., (ACD/Labs) specializes in the design of software, with a focus on the R&D and chemistry of molecules ('small molecules').They offer software for tasks including analytical data handling and knowledge management; in addition, molecular property modelling and property-based design are relevant areas of expertise in ACD Labs.
HM NMR XRC: Proprietary, limited free version C-assembly, Windows, Linux, Mac [34] [self-published source?] Fully featured molecular modeling and simulation program, incl., structure prediction and docking. Graphical or text mode (clusters), Python interface.
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Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]