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Questions related from Senal Dinuka
I am working on the well studied glucosidase - cancer relationship. During the work I have come across that beta-glucosidase is less abundant in cancer cells nevertheless human cytoplasm where...
23 October 2019 5,493 2 View
Dear fellow researchers, I have been studying potency of several phytoconstituent of Ayurveda medicinal plants against acetycholinesterase enzyme using a computational approach. I have understood...
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Dear fellow researchers, I have performed a transition state search for a suggested reaction coordinate at B3LYP/6-311+G** and was able to identify and confirm both the reactant and products...
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I was able to model the first step of proposed hydrolysis mechanism (Koshland et al.) for a cyanogenic beta glucoside and couple of its analogs including a alpha anomer. I identified the...
18 August 2018 8,437 3 View
How would you recommend using semi-emperical method for a TS search and property calculation including verification of the TS using ab intio method?
28 April 2018 4,887 5 View
I have been carrying out a transition state optimization with 6-31G* and 6-311G** levels of theory simultaneously. On looking at the Spartan verbose output, it showed to be "ABRIDGED". Does this...
12 January 2018 7,798 1 View
For MD Simulated protein-ligand complex I have extracted the ligand and the reacting residues(as mentioned in literature) for further kinetic study. I have imported this model to spartan software...
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