All Stories

  1. CACHE Challenge #4: Targeting the TKB Domain of the E3 ligase CBLB, an Immuno-Oncology Target

    Article • July 2026, American Chemical Society (ACS)

    Dr Hugo J Bohorquez

  2. A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data

    Article • Journal of Chemical Information and Modeling, February 2026, American Chemical Society (ACS)

    Dr Hugo J Bohorquez

  3. CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2

    Article • Journal of Chemical Information and Modeling, January 2026, American Chemical Society (ACS)

    Jan H Jensen, Dr Hugo J Bohorquez

  4. Assessing Peptide Binding to MHC II: An Accurate Semiempirical Quantum Mechanics Based Proposal

    Article • Journal of Chemical Information and Modeling, November 2019, American Chemical Society (ACS)

    Dr Hugo J Bohorquez, Professor Manuel Alfonso Patarroyo

  5. Publisher Correction: Mass & secondary structure propensity of amino acids explain their mutability and evolutionary replacements

    Article • Scientific Reports, March 2018, Springer Science + Business Media

    Dr Hugo J Bohorquez

  6. Ramachandran maps contain evolutionary information of the amino acids

    Article • Scientific Reports, August 2017, Nature

    Dr Hugo J Bohorquez

  7. Multi-site protein-ligand quantum prediction

    Article • Chemical Physics Letters, January 2017, Elsevier

    Dr Hugo J Bohorquez, Professor Manuel Alfonso Patarroyo

  8. Scale-invariance of the topological equations of the density per particle

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Dr Hugo J Bohorquez

  9. Comment on “Scaling properties of information-theoretic quantities in density functional reactivity theory” by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977–4988

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Hugo J Bohorquez

  10. The Pauli energy grows exponentially with the electronic localisation

    Article • Molecular Physics, September 2013, Taylor & Francis

    Dr Hugo J Bohorquez

  11. Molecular Model with Quantum Mechanical Bonding Information

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Dr Hugo J Bohorquez

  12. The Kernel energy method: Application to graphene and extended aromatics

    Article • International Journal of Quantum Chemistry, January 2011, Wiley

    Dr Hugo J Bohorquez

  13. Methods in Biocomputational Chemistry: A Lesson from the Amino Acids

    Article • June 2010, Wiley

    Dr Hugo J Bohorquez

  14. Front Matter

    Article • June 2010, Wiley

    Dr Hugo J Bohorquez

  15. A localized electrons detector for atomic and molecular systems

    Article • Theoretical Chemistry Accounts, February 2010, Springer Science + Business Media

    Dr Hugo J Bohorquez

  16. The localized electrons detector as an ab initio representation of molecular structures

    Article • International Journal of Quantum Chemistry, January 2010, Wiley

    Dr Hugo J Bohorquez

  17. Is the size of an atom determined by its ionization energy?

    Article • Chemical Physics Letters, September 2009, Elsevier

    Dr Hugo J Bohorquez

  18. QTAIM Study of an α-Helix Hydrogen Bond Network

    Article • The Journal of Physical Chemistry B, August 2009, American Chemical Society (ACS)

    Dr Hugo J Bohorquez

  19. On the local representation of the electronic momentum operator in atomic systems

    Article • The Journal of Chemical Physics, July 2008, American Institute of Physics

    Dr Hugo J Bohorquez

  20. Quantum chemical analysis explains hemagglutinin peptide–MHC Class II molecule HLA-DRβ1*0101 interactions

    Article • Biochemical and Biophysical Research Communications, October 2004, Elsevier

    Dr Hugo J Bohorquez

  21. Electronic Energy and Multipolar Moments Characterize Amino Acid Side Chains into Chemically Related Groups

    Article • The Journal of Physical Chemistry A, November 2003, American Chemical Society (ACS)

    Dr Hugo J Bohorquez

  22. Constructing a useful tool for characterizing amino acid conformers by means of quantum chemical and graph theory indices

    Article • Computers & Chemistry, November 2002, Elsevier

    Dr Hugo J Bohorquez