Quantum Software Archive

  • Application of a novel in silico high throughput screen to identify selective inhibitors for protein–protein interactions

    Application of a novel in silico high throughput screen to identify selective inhibitors for protein–protein interactions

    Increasing numbers of target protein structures available for computational studies makes the structure-based screening paradigm more attractive for initial hit indentification. We have developed a novel in silico screening methodology incorporating Molecular Mechanics (MM)/implicit solvent methods to evaluate binding free energies and applied this technology...

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  • recAhits

    New inhibitors of RecA (bacterial SOS response system) identified.

    Recently, RecA has established itself as a potential target for the development of antibacterial drugs. The dual function of recA allows bacteria both to control the damage associated with the action of antimicrobial agents and simultaneously promotes the development of the drug resistance [1] [2]...

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  • Drug resistance: evolution in action

    Drug resistance: evolution in action

    Introduction of drugs puts an evolutionary pressure on viruses and makes the viral proteins evolve. On the other hand, the change in the protein structure should be compatible with the protein function. The degree of the protein sequence conservativity is thus a measure of the...

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  • Free energy perturbation theory for accurate IC50 calculations

    Free energy perturbation theory for accurate IC50 calculations

    Free Energy perturbation molecular dynamics demonstration. The calculation lets the molecule escape from the binding site and give the free energy difference, directly related to the binding affinity

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  • New Quantum Water Model helps find stable ss DNA conformation in solution

    New Quantum Water Model helps find stable ss DNA conformation in solution

    ss DNA Molecular dynamics trajectory using the latest Quantum force field helps to find a perfectly stable conformation of the biomolecule in solution. The outcome of the simulation is very reasonable, given the fact that ss DNA (such as telomers) tend indeed to form such...

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