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Thursday, 03 May 2012 06:13

Software For Protein pKa Calculations

  • AccelrysPKA Accelrys CHARMm based pKa calculation
  • H++ Poisson-Boltzmann based pKa calculations
  • MCCE Multi-Conformation Continuum Electrostatics
  • Karlsberg+ pKa computation with multiple pH adapted conformations
  • PETIT Proton and Electron TITration
  • GMCT Generalized Monte Carlo Titration
  • pKD server pKa calculations and pKa value re-design
  • PROPKA Empirical calculation of pKa values

Molecular Modeling

  • PyMOL An Open-Source, User-Sponsored, Molecular Visualization System Created by Warren Lyford DeLano
  • ArgusLab ArgusLab is a Free Molecular Modeling, Graphics, and Drug Design Program for Windows OS by Mark Thompson
  • HyperChem A Molecular Modeling Software for Several OS from Hypercube, Inc.
  • UCSF Chimera A Highly Extensible Program for Interactive Visualization and Analysis of Molecular Structures and Related Data
  • RCSB Protein Data Bank An Information Portal to Biological Macromolecular Structures

Analysis and Teaching Software

  • WHAT IF A Versatile Molecular Modelling Package that is Specialized on Working with Proteins and the Molecules in their Environment like Water, Ligands, Nucleic Acids, etc.
  • pKaTool Interactive Graphical Tool for Analysing Systems of Titratable Groups
  • H++ webserver
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Last Updated on Saturday, 12 May 2012 11:35

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