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  • 1

    ParamIT

    a Toolset for Molecular Mechanical Force Field Parameterization

    ...The developed tools include: 1) generator of molecule-water complexes with graphical user interface (GUI), 2) semi-automatic frequency analysis using symbolic potential energy distribution matrix and comparison of optimized internal coordinates, 3) GUI for charge fitting with three modes: manual, Monte-Carlo sampling or brute force, and 4) GUI for dihedral terms fitting. The usage of these tools decreases the labor effort, lowers manual input errors and reduces the time needed for accurate MM parameterization efforts.
    Downloads: 0 This Week
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  • 2
    PF_HP

    PF_HP

    Prediction of proteinfolding in 2D HP model

    Even in the simplified two dimensional HP-model (hydrophob/polar) the prediction of proteinfolding is NP complete. We implement a brute force algorithm with serial and parallel execution to solve short inputs of HP sequences (0-1 bitstrings). Selbst im vereinfachten zweidimensionalen HP-Modell (hydrophob/polar) ist die Proteinfaltung bereits NP-vollständig. Hier implementieren wir einen brute-force Algorithmus zur Lösung kurzer Eingabesequenzen (0-1-Bitstrings) für die Proteinfaltung. ...
    Downloads: 0 This Week
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  • 3
    ...Please see new Website of the current sourceforge project PF_HP! Selbst im vereinfachten zweidimensionalen HP-Modell (hydrophob/polar) ist die Proteinfaltung bereits NP-vollständig. Hier implementieren wir einen brute-force Algorithmus zur Lösung kurzer Eingabesequenzen (0-1-Bitstrings) für die Proteinfaltung. Spende einen Cappuccino: Bitcoin: 1HqrdnfQgi9B4LW8UEvLAwh7X5gXPCoQ5B Litecoin: LeCx44jGjHxiVZ8f6MyumLTCxPcp3ePKJT Paypal: paypal.me/GerritLeder
    Downloads: 1 This Week
    Last Update:
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