Dan T Major

Summary

Affiliation: Bar-Ilan University
Country: Israel

Publications

  1. pmc Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction
    Dan T Major
    Department of Chemistry, Supercomputing Institute and Digital Technology Center, University of Minnesota, Minneapolis, MN 55455, USA
    Proc Natl Acad Sci U S A 106:20734-9. 2009
  2. doi request reprint Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes
    Jiali Gao
    Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN, USA
    Methods Mol Biol 443:37-62. 2008
  3. ncbi request reprint Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction
    Dan T Major
    Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA
    J Am Chem Soc 127:16374-5. 2005
  4. ncbi request reprint Mechanisms and free energies of enzymatic reactions
    Jiali Gao
    Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA
    Chem Rev 106:3188-209. 2006
  5. pmc Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water
    Jiali Gao
    Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S E, Minneapolis, Minnesota 55455 0431, USA
    J Comput Chem 29:514-22. 2008
  6. ncbi request reprint Transition state stabilization and alpha-amino carbon acidity in alanine racemase
    Dan T Major
    Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA
    J Am Chem Soc 128:8114-5. 2006

Detail Information

Publications6

  1. pmc Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction
    Dan T Major
    Department of Chemistry, Supercomputing Institute and Digital Technology Center, University of Minnesota, Minneapolis, MN 55455, USA
    Proc Natl Acad Sci U S A 106:20734-9. 2009
    ....
  2. doi request reprint Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes
    Jiali Gao
    Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN, USA
    Methods Mol Biol 443:37-62. 2008
    ..These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations...
  3. ncbi request reprint Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction
    Dan T Major
    Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA
    J Am Chem Soc 127:16374-5. 2005
    ..The present results suggest that an effective means by which the transition state can be stabilized in the enzyme nitroalkane oxidase is to facilitate the Calpha rehybridization...
  4. ncbi request reprint Mechanisms and free energies of enzymatic reactions
    Jiali Gao
    Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA
    Chem Rev 106:3188-209. 2006
  5. pmc Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water
    Jiali Gao
    Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S E, Minneapolis, Minnesota 55455 0431, USA
    J Comput Chem 29:514-22. 2008
    ....
  6. ncbi request reprint Transition state stabilization and alpha-amino carbon acidity in alanine racemase
    Dan T Major
    Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA
    J Am Chem Soc 128:8114-5. 2006
    ....