Spectroscopy

Xcalibur

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.

QChem

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.

ACD/Labs

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. It also include an aldrich FT NMR spectra database for over 11,000 chemical compounds.

CHARMM

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. These functions, plus the parameters for their functions, constitute the CHARMm force field.

Schrodinger, Glide, Macromodel, Jaguar, Maestro, Impact, Qsite

Schrödinger provides a complete suite of software solutions with the latest advances in pharmaceutical research and computational chemistry. These software are all available under Maestro, Schrödinger's single common graphical user interface that provides a powerful, fully-integrated molecular visualization and analysis environment. Schrödinger is widely recognized as a scientific leader in developing state-of-the-art chemical simulation software for use in pharmaceutical and biotechnology research.

Chenomx NMR Suite

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:

SHELX

SHELX is a set of programs for crystal structure determination from single-crystal diffraction data.

SHELX-97 consists of the following programs:

CCP4

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.

NMR Pipe

NMRPipe is a system of spectral analysis tools by Frank Delaglio of NIH. The system provides facilities for conversion and processing of 1D-4D NMR spectra and spectral images, and for interactive processing and display of raw and processed data. Extensive options for inverse processing, Linear Prediction, Maximum Entropy, and user-written functions are provided.