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Computational Cluster: Software Available

PROGRAM
MacOSX
Linux
DESCRIPTION
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.
  YES Software for: (1) search and information retrieval (ConQuest); (2) structure visualisation (Mercury); (3) numerical analysis (Vista); and (4) database creation (PreQuest)
YES YES Comprehensive collection of software for crystallography
YES YES Crystallography & NMR System
YES YES Versatile program for electrostatics simulation that can be used to investigate electrostatic fields in a variety of molecular systems.
YES YES Program for calculating the docking modes of small molecules into protein binding sites
YES YES Program that finds crystallographic molecular replacement solutions using an evolutionary search algorithm.
YES YES General ab initio quantum chemistry package.
  YES General ab initio quantum chemistry package.
YES YES Versatile package to perform molecular dynamics.
  YES Programs for calculating the docking modes of small molecules into protein binding sites and analysis of results
YES YES Scalable molecular dynamics
YES YES Computational chemistry package designed to run on high-performance parallel computers
YES YES Format conversion toolbox.
  YES Optimizing parallel Fortran compiler for linux.
YES YES Generates topology and parameter files for molecular dynamcis and crystallography
YES YES

Protein structure refinement

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
YES YES Protein structure alignment program
YES YES Xray structure refinement


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