Archive for the ‘video’ Category

Free energy perturbation theory for accurate IC50 calculations

Saturday, June 27th, 2009




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

Wednesday, March 11th, 2009



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 loops (see the Figure on the right). The Figure shows the structure of a DNA quadruplex formed by telomere repeats. The conformation of the DNA backbone diverges significantly from the typical helical structure

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Computer aided drug design video from Quantum Pharma

Wednesday, May 21st, 2008




Molecular modelling software of Quantum Pharmaceuticals is used to dock small molecule to active site of target protein. The molecular docking on flexible protein is explored. The Quantum docking software is available for free use at LeadFinding.com, the online hit-to-lead optimization service to filter and profile chemical compounds in chemical database of ChemDiv - organic chemistry supplier.

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