Orlando Acevedo

Summary

Affiliation: College of Veterinary Medicine
Country: USA

Publications

  1. pmc Identification of HIV inhibitors guided by free energy perturbation calculations
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    Curr Pharm Des 18:1199-216. 2012
  2. doi request reprint Determination of local effects for chloroaluminate ionic liquids on Diels-Alder reactions
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849, United States
    J Mol Graph Model 28:95-101. 2009
  3. pmc Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    Acc Chem Res 43:142-51. 2010
  4. doi request reprint Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and Kemp elimination reactions
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Phys Chem B 113:15372-81. 2009
  5. pmc Exploring solvent effects upon the Menshutkin reaction using a polarizable force field
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Phys Chem B 114:8425-30. 2010
  6. doi request reprint Computational insight into small molecule inhibition of cyclophilins
    Somisetti V Sambasivarao
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Chem Inf Model 51:475-82. 2011
  7. doi request reprint An ionic liquid dependent mechanism for base catalyzed β-elimination reactions from QM/MM simulations
    Caley Allen
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Am Chem Soc 135:1065-72. 2013
  8. doi request reprint Design, development and evaluation of novel dual PPARδ/PPARγ agonists
    Symon Gathiaka
    Dept of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849, USA
    Bioorg Med Chem Lett 23:873-9. 2013
  9. doi request reprint Inter- and intramolecular mechanisms for chlorine rearrangements in trimethyl-substituted N-chlorohydantoins
    Billy W McCann
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, United States
    J Phys Chem A 116:7245-52. 2012
  10. doi request reprint Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations
    Jonah Z Vilseck
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Comput Chem 32:2836-42. 2011

Collaborators

  • William Jorgensen
  • Somisetti V Sambasivarao
  • Hasan B Kocer
  • Caley Allen
  • Symon Gathiaka
  • Billy W McCann
  • Jonah Z Vilseck
  • S D Worley
  • Jason Wieczorek
  • Tracey Boncher
  • Yinghui Rong
  • Sagar Patel
  • Forest Smith
  • Blake Bonkowski
  • Rajesh H Amin
  • Kevin Huggins
  • Gayani Nanayakkara
  • Johnathon Wyble
  • Akash Patel
  • Mary Elizabeth Shane
  • Idris Cerkez
  • Hao Song
  • Akin Akdag
  • R M Broughton
  • Yonnie Wu

Detail Information

Publications11

  1. pmc Identification of HIV inhibitors guided by free energy perturbation calculations
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    Curr Pharm Des 18:1199-216. 2012
    ..While the inhibition is modest compared to CsA, the results are encouraging...
  2. doi request reprint Determination of local effects for chloroaluminate ionic liquids on Diels-Alder reactions
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849, United States
    J Mol Graph Model 28:95-101. 2009
    ....
  3. pmc Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    Acc Chem Res 43:142-51. 2010
    ....
  4. doi request reprint Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and Kemp elimination reactions
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Phys Chem B 113:15372-81. 2009
    ..In a technical advancement, improvements to a recent polynomial fitting and integration technique utilizing free energy perturbation theory delivered greater accuracy and speed gains...
  5. pmc Exploring solvent effects upon the Menshutkin reaction using a polarizable force field
    Orlando Acevedo
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Phys Chem B 114:8425-30. 2010
    ..The large rate accelerations observed in the reaction were correlated to an increased stabilization of the emerging charge separation at the transition state via favorable solute-solvent interactions...
  6. doi request reprint Computational insight into small molecule inhibition of cyclophilins
    Somisetti V Sambasivarao
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Chem Inf Model 51:475-82. 2011
    ..Ideas for the development of new selective compounds with the potential for advancement to low-nanomolar inhibition are presented...
  7. doi request reprint An ionic liquid dependent mechanism for base catalyzed β-elimination reactions from QM/MM simulations
    Caley Allen
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Am Chem Soc 135:1065-72. 2013
    ....
  8. doi request reprint Design, development and evaluation of novel dual PPARδ/PPARγ agonists
    Symon Gathiaka
    Dept of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849, USA
    Bioorg Med Chem Lett 23:873-9. 2013
    ..We found one (compound 9) out of the 23 compounds evaluated, to be the most potent and selective dual PPARγ/δ agonist which did not display the deleterious side effects associated with full PPARγ agonists...
  9. doi request reprint Inter- and intramolecular mechanisms for chlorine rearrangements in trimethyl-substituted N-chlorohydantoins
    Billy W McCann
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, United States
    J Phys Chem A 116:7245-52. 2012
    ....
  10. doi request reprint Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations
    Jonah Z Vilseck
    Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA
    J Comput Chem 32:2836-42. 2011
    ....
  11. doi request reprint Mechanism of photolytic decomposition of N-halamine antimicrobial siloxane coatings
    Hasan B Kocer
    Department of Polymer and Fiber Engineering, Auburn University, Auburn, Alabama 36849, USA
    ACS Appl Mater Interfaces 2:2456-64. 2010
    ..NMR, FTIR, GCMS, and computations at the DFT (U)B3LYP/6-311++G(2d,p) level of theory have been employed in reaching this conclusion...