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  • Ilja V. Khavrutskii, Alemayehu A. Gorfe, Benzhuo Lu, James Andrew McCammon
  • Medicine, Chemistry
  • Journal of the American Chemical Society
  • 2009 (First Publication: 15 January 2009)
  • Understanding the mechanism of ion permeation across lipid bilayers is key to controlling osmotic pressure and developing new ways of delivering charged, drug-like molecules inside cells. RecentExpand
  • I. V. Khavrutskii, D. Musaev, K. Morokuma
  • Chemistry, Medicine
  • Proceedings of the National Academy of Sciences…
  • 2004 (First Publication: 20 April 2004)
  • The mechanism and origin of asymmetric induction in the Mn(III)(salen)-catalyzed epoxidation by peracetic acid have been elucidated by the density functional [Becke three-parameter hybrid functionalExpand
  • Renata A. Kwiecień, I. V. Khavrutskii, D. Musaev, K. Morokuma, R. Banerjee, P. Paneth
  • Chemistry, Medicine
  • Journal of the American Chemical Society
  • 2006 (First Publication: 1 February 2006)
  • ONIOM calculations have provided novel insights into the mechanism of homolytic Co-C5' bond cleavage in the 5'-deoxyadenosylcobalamin cofactor catalyzed by methylmalonyl-CoA mutase. We have shownExpand
  • I. V. Khavrutskii, D. Musaev, K. Morokuma
  • Chemistry, Medicine
  • Inorganic chemistry
  • 2003 (First Publication: 1 April 2003)
  • Structure, stability, and electronic and NMR properties of [(Salen)Mn(III)](+)-derived intermediates/reactants in the epoxidation/amination of unfunctionalized olefins, namely [(Salen)Mn(V)O](+)Expand