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PROGRAM
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MacOSX
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Linux
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DESCRIPTION
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YES |
YES |
Program suite for automated docking. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. |
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YES |
Software for: (1) search and information retrieval (ConQuest); (2) structure visualisation (Mercury); (3) numerical analysis (Vista); and (4) database creation (PreQuest) |
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YES |
YES |
Comprehensive collection of software for crystallography |
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YES |
YES |
Crystallography & NMR System |
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YES |
YES |
Versatile program for electrostatics simulation that can be used to investigate electrostatic fields in a variety of molecular systems. |
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YES |
YES |
Program for calculating the docking modes of small molecules into protein binding sites |
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YES |
YES |
Program that finds crystallographic molecular replacement solutions using an evolutionary search algorithm. |
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YES |
YES |
General ab initio quantum chemistry package. |
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YES |
General ab initio quantum chemistry package. |
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YES |
YES |
Versatile package to perform molecular dynamics. |
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YES |
Programs for calculating the docking modes of small molecules into protein binding sites and analysis of results |
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YES |
YES |
Scalable molecular dynamics |
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YES |
YES |
Computational chemistry package designed to run on high-performance parallel computers |
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YES |
YES |
Format conversion toolbox. |
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YES |
Optimizing parallel Fortran compiler for linux. |
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YES |
YES |
Generates topology and parameter files for molecular dynamcis and crystallography |
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YES |
YES |
Protein structure refinement
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YES |
YES |
SOLVE: Automated crystallographic structure solution for MIR, SAD, and MAD
RESOLVE: Statistical density modification, local pattern matching, automated model-building, automated ligand-fitting, and prime-and-switch minimum bias phasing |
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YES |
YES |
Protein structure alignment program |
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YES |
YES |
Xray structure refinement |
