UniDec - Universal Deconvolution of Mass and Ion Mobility Spectra

Performs rapid, robust, and universal deconvolution of mass spectra and ion mobility-mass spectra. Allows visualization of charge dimension and quantitative extraction of mass spectra.

Download at: http://unidec.chem.ox.ac.uk/

Paper link: Bayesian Deconvolution of Mass and Ion Mobility Spectra: From Binary Interactions to Polydisperse Ensembles

IMPACT - Ion Mobility Projection Approximation Calculation Tool

IMPACT is a computational tool for calculating collision cross-sections from structural models. It is designed for the high-throughput processing of large molecular structures and models (>10,000 atoms) without significant decrease in accuracy. It can accept input coordinate files for single structures (e.g. from X-ray crystallography), ensembles (e.g. from NMR), electron density maps (e.g. from electron microscopy), and coarse-grained models (e.g. from SAXS). IMPACT is 2 to 6 orders of magnitude faster than other algorithms, which have typically been designed for much smaller molecules, and can be invoked directly as a command-line tool in UNIX/Linux or Mac OSX, or used as a library linked with other software for molecular dynamics and integrated structural biology applications.

Download at: http://impact.chem.ox.ac.uk/

Paper Link: Collision Cross Sections for Structural Proteomics

PULSAR - Protein Unfolding for Ligand Stabilisation and Ranking

PULSAR is software for analysing ion-mobility mass spectrometry data from both travelling-wave and drift-tube ion mobility mass spectrometers. It also provides a workflow for the modelling of gas-phase unfolding trajectories, and the tools to quantify and compute gas-phase stabilisation of proteins.

Download at: http://pulsar.chem.ox.ac.uk/

Paper link: Quantifying the stabilizing effects of protein–ligand interactions in the gas phase


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