Puneet Kacker

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The ability of the BACE-1 catalytic dyad to adopt multiple protonation states and the conformational flexibility of the active site have hampered the reliability of computational screening campaigns carried out on this drug target for Alzheimer's disease. Here, we propose a protocol that, for the first time, combining quantum mechanical calculations,(More)
My research interests include the exploitation of various computational approaches for the identification of novel chemical compounds against various therapeutic targets. No. of Ph.D. students supervised Awarded: (no. only) Ongoing: (no. only): 1 PUBLICATIONS (mention total no. here) Masetti M. Combining dyad protonation and active site plasticity in BACE-1(More)
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