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“Molecular dynamics simulations of apo, holo, and inactivator bound GABA-at reveal the role of active site residues in PLP dependent enzymes.”, Proteins, vol. 84, no. 7, pp. 875-91, 2016.
, “Stereoelectronic explanations for the mechanistic details of transimination and HF elimination reactions.”, J Mol Graph Model, vol. 51, pp. 173-83, 2014.
, “Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds.”, Chemistry, vol. 18, no. 40, pp. 12725-32, 2012.
, “Theoretical study on HF elimination and aromatization mechanisms: a case of pyridoxal 5' phosphate-dependent enzyme.”, J Org Chem, vol. 77, no. 13, pp. 5533-43, 2012.
, “Theoretical studies on the inactivation mechanism of γ-aminobutyric acid aminotransferase.”, Org Biomol Chem, vol. 9, no. 14, pp. 5162-71, 2011.
, “Coupling of structural fluctuations to deamidation reaction in triosephosphate isomerase by Gaussian network model.”, Proteins, vol. 62, no. 3, pp. 715-27, 2006.
, “Barriers to internal rotation around the C-N bond in 3-(o-aryl)-5-methyl-rhodanines using NMR spectroscopy and computational studies. Electron density topological analysis of the transition states.”, Org Biomol Chem, vol. 2, no. 17, pp. 2426-36, 2004.
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