Search Software

  • ACD/Labs is a chemistry software package used widely to assist academic researchers in identifying chemical compounds. The software consists of an easy-to-use chemical structure drawing interface along with the industry standard systematic naming tools, PhysChem, and NMR prediction software.

  • A suite of programs that analyze the quality of biomolecular structures determined via NMR spectroscopy. AQUA was initially developed by Ton Rullmann and Jurgen Doreleijersb Bijvoet Center for Biomolecular Research, Utrecht, The Netherlands.

  • The Cambridge Structural Database (CSD) is the the largest searchable database of experimentally determined crystal structures and is maintained by the the Cambridge Crystallographic Data Center (CCDC).
  • CARA is the application for the analysis of NMR spectra and computer aided resonance assignment.

  • The Collaborative Computational Project Number 4 (CCP4) program suite is a collection of disparate programs, which communicate via standard data files, rather than all operations being integrated into one huge program, covering most of the computations required for macromolecular crystallography.

  • The CcpNmr software suite is a series of programs for macromolecular NMR spectroscopy integrated with the CCP data model.

  • CHARMm (Chemistry at HARvard Molecular Mechanics) is the academic version of the CHARMM simulation program available through Harvard. CHARMm uses empirical energy functions to describe the forces on atoms in molecules.
  • Chenomx NMR suite is an integrated suite of tools that allow you to easily identify and quantify metabolites in NMR spectra. The following products make up Chenomx NMR Suite:

  • NMRPipe is a system of spectral analysis tools by Frank Delaglio of NIH.

  • NMRView is a program by Bruce A. Johnson of Merck Research Laboratories for the visualization and analysis of NMR datasets. The following summarizes some of the features of NMRView. Multiple views on one or more NMR spectra. Unlimited number of spectral windows.

  • Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods.

  • Schrödinger provides a complete suite of software solutions with the latest advances in pharmaceutical research and computational chemistry.
  • SHELX is a set of programs for crystal structure determination from single-crystal diffraction data.

    SHELX-97 consists of the following programs:

  • From the X-PLOR Manual:

  • Thermo Scientific Xcalibur software is a flexible Windows*-based data system that provides instrument control and data analysis for the entire family of Thermo Scientific mass spectrometers and related instruments.