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...
View ArticleDrug 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... Related...
View ArticleNew 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... No...
View ArticleApplication of a novel in silico high throughput screen to identify selective...
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...
View ArticleBeefing up the pipeline: new leads against influenza virus identified
Quantum Free energy calculation software in combination with the docking tools and clustering tools to “zip” the amount of work required to screen the large libraries of the available chemical......
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