Selected Publications

  1. Pourebrahimi, S.; Pirooz, M.; De Visscher, A.; Peslherbe, G. H.; “Highly efficient and reversible iodine capture utilizing amorphous conjugated covalent triazine-based porous polymers: Experimental and computational studies”, Journal of Environmental Chemical Engineering, 10, 3 (2022) (DOI).
  2. Archambault, P.; Wei, Y.; Peslherbe, G. H., “Density-functional theory studies of vanadium oxide clusters and their cations”, Theoretical Chemistry Accounts, 140, 127 (2021) (DOI).
  3. Kaliamurthi, S.; Selvaraj, G.; Selvaraj, C.; Singh, S.K.; Wei, D. Q.; Peslherbe, G. H., “Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19”, International Journal of Molecular Sciences, 22, 13 (2021) (DOI).
  4. Selvaraj, G.; Kaliamurthi, S.; Peslherbe, G. H.; Wei, D. Q., “Are the Allergic Reactions of COVID-19 Vaccines Caused by mRNA Constructs or Nanocarriers? Immunological Insights”, Interdisciplinary Sciences: Computational Life Sciences, 13, 344-347 (2021) (DOI).
  5. Selvaraj, G.; Kaliamurthi, S.; Peslherbe, G. H.; Wei, D. Q., “Application of Artificial Intelligence in Drug Repurposing: A mini-review”, Current Chinese Science  1, 3, 333 – 345 (2021) (DOI).
  6. Selvaraj, G.; Kaliamurthi, S.; Peslherbe, G. H.; Wei, D. Q., “Identifying potential drug targets and candidate drugs for COVID-19: biological networks and structural modeling approaches”, F1000 Research, 10, 127 (2021) (DOI).
  7. Hang, H.; Peslherbe, G. H., “Accurate Mechanical and Electronic Properties of Spinel Nitrides from Density-Functional Theory”, Journal of Physical Chemistry C,125,  17, 8927–8937 (2021) (DOI).

  8. Huang, H.; Wei, Y. K.; Kaliamurthi, S.; Cao, Y.; Nangraj, A. S.; Sui, X.; Chu, D.; Wang, H.; Wei, D. Q.; Peslherbe, G. H.; Selvaraj, G.; Shi, J.; “Circulating miR-1246 Targeting UBE2C, TNNI3, TRAIP, UCHL1 Genes, and Key Pathways as a Potential Biomarker for Lung Adenocarcinoma: Integrated Biological Network Analysis”, Journal of Personalized Medicine, 10, 162 (2020) (DOI).

  9. Orabi, E. A.; Peslherbe, G. H., “Computational insight into hydrogen persulfide and a new additive model for chemical and biological simulations”, Physical Chemistry Chemical Physics, 21, 15988 (2019) (DOI).
  10. Issack, B. B.; Peslherbe, G. H., “Accuracy and precision of simulated free energies: water permeation of hydrated DPPC bilayers as a paradigm”, Molecular Simulation, 45, 466 (2019) (DOI).
  11. Sacre, L.; O’Flaherty, D. K.; Archambault, P.; Copp, W.; Peslherbe, G. H.; Muchall, H. M.; Wilds, C. J., “O-4-Alkylated-2-Deoxyuridine Repair by O-6-Alkylguanine DNA Alkyltransferase Is Augmented by a C5-Fluorine Modification”. Chembiochem, 19, 575-582 (2018) (DOI).
  12. Jahangiri, S.; Timerghazin, Q. K.; Jiang, H.; Peslherbe, G. H.; English, A. M., “Dramatic C-C Bond Activation on Protonation of the Persistent Nitroxyl Radical Tempo Center Dot”. International Journal of Mass Spectrometry, 429, 182-188 (2018) (DOI).
  13. Parmar, V.; English, A. M.; Peslherbe, G. H., “Distinct Structural Dynamics of Monomeric, Dimeric and Tetrameric Glyceraldehyde-3-Phosphate Dehydrogenase (Gapdh) Illuminate Its Multiple Functions”. Protein Science, 26, 52-53 (2017).
  14. Shadrina, M. S.; English, A. M.; Peslherbe, G. H., “Benchmarking Rapid Tles Simulations of Gas Diffusion in Proteins: Mapping O2 Migration and Escape in Myoglobin as a Case Study”. Journal of Chemical Theory and Computation, 12, 2038-2046 (2016) (DOI).
  15. Noce, A. A.; Peslherbe, G. H., “Transitioning to a Hydrogen Economy: Kinetic Isotope Effects of Stratospheric Monodeuterated Hydrogen Accumulation”. International Journal of Hydrogen Energy, 41, 15373-15387 (2016) (DOI).
  16. Dolgonos, G. A.; Peslherbe, G. H., “Can two H-2 molcules be inserted into C-60 – an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H(2)@C-60 complex”. Chemical Physics Letters, 663, 104-110 (2016) (DOI).
  17. Khavryuchenko, O. V.; Peslherbe, G. H., “Spin Catalysis over Conductive Solids: Enhancing the Rate of Model C-C Bond Cracking over Carbon Nanoparticles”. CHEMCATCHEM, 8, 3156-3160 (2016) (DOI).
  18. Noce, A. A.; Peslherbe, G. H., “Transitioning to a Hydrogen Economy: Kinetic Isotope Effects of Stratospheric Monodeuterated Hydrogen Accumulation”. International Journal of Hydrogen Energy, 41, 15373-15387 (2016) (DOI).
  19. Shadrina, M. S.; English, A. M.; Peslherbe, G. H., “Benchmarking Rapid Tles Simulations of Gas Diffusion in Proteins: Mapping O2Migration and Escape in Myoglobin as a Case Study”. Journal of Chemical Theory and Computation, 12, 2038-2046 (2016) (DOI).
  20. Issack, B. B.; Peslherbe, G. H., “Effects of Cholesterol on the Thermodynamics and Kinetics of Passive Transport of Water through Lipid Membranes”. Journal of Physical Chemistry B, 119, 9391-9400 (2015) (DOI).
  21. Jahangiri, S.; Legris-Falardeau, V.; Peslherbe, G. H., “Computational Investigation of the Hydration of Alkyl Diammonium Cations in Water Clusters”. Chemical Physics Letters, 621, 85-90 (2015) (DOI).
  22. Khavryuchenko, O. V.; Peslherbe, G. H.; Hagelberg, F., “Spin Filter Circuit Design Based on a Finite Single-Walled Carbon Nanotube of the Zigzag Type”. Journal of Physical Chemistry C, 119, 3740-3745 (2015) (DOI).
  23. Khavryuchenko, O. V.; Wang, L. D.; Mitoraj, D.; Peslherbe, G. H.; Beranek, R., “Enabling Visible-Light Water Photooxidation by Coordinative Incorporation of Co(Ii/Iii) Cocatalytic Sites into Organic-Inorganic Hybrids”: Quantum Chemical Modeling and Photoelectrochemical Performance. Journal of Coordination Chemistry, 68, 3317-3327 (2015) (DOI).
  24. Mak, C. C.; Peslherbe, G. H., “New Developments in First-Principles Excited-State Dynamics Simulations: Unveiling the Solvent Specificity of Excited Anionic Cluster Relaxation and Electron Solvation”. Molecular Simulation, 41, 156-167 (2015) (DOI).
  25. Shadrina, M. S.; Peslherbe, G. H.; English, A. M., “Quaternary-Linked Changes in Structure and Dynamics That Modulate O2Migration within Hemoglobin’s Gas Diffusion Tunnels”. Biochemistry, 54, 5268-5278 (2015) (DOI).
  26. Shadrina, M. S.; Peslherbe, G. H.; English, A. M., “O2and Water Migration Pathways between the Solvent and Heme Pockets of Hemoglobin with Open and Closed Conformations of the Distal Hise7”. Biochemistry, 54, 5279-5289 (2015) (DOI).
  27. A. Dolgonos and G. H. Peslherbe, “Encapsulation of diatomic molecules in fullerene C-60: implications for their main properties”, Physical Chemistry Chemical Physics, 16, 26294 (2014) (DOI).
  28. Jahangiri, G. Dolgonos, T. Frauenheim, and G. H. Peslherbe, “Parameterization of halogens for the density-functional tight-binding description of halide hydration”, Journal of Chemical Theory and Computation, 9, 3321 (2013) (DOI).
  29. Jahangiri, S. M. Mercer, P. G. Jessop, and G. H. Peslherbe, “Computational investigation of the hydration of alkyl diammonium chlorides and their effect on THF/water phase separation”, Journal of Physical Chemistry B, 117, 8010 (2013) (DOI).
  30. C. Mak, Q. K. Timerghazin, and G. H. Peslherbe, “Photoexcitation and charge-transfer-to-solvent relaxation dynamics of the I (CH3CN) Complex”, Journal of Physical Chemistry A, 117, 7595 (2013) (DOI).
  31. Zhang, H. M. Muchall, and G. H. Peslherbe, “Substituent effects in the absorption spectra of phenol radical species: Origin of the redshift caused by 3,5-dimethoxyl substitution”, Photochemistry and Photobiology, 89, 536 (2013) (DOI).
  32. A. Orabi and G. Lamoureux, “Molecular dynamics investigation of alkali metal ions solvated in liquid and aqueous ammonia”. Journal of Chemical Theory and Computation, 9, 2324–2338 (2013) (DOI).
  33. S. Shadrina, A.M. English and G.H. Peslherbe, “Effective simulations of gas diffusion through kinetically accessible tunnels in multi-subunit proteins: O2 pathways and escape routes in T-state deoxyhemoglobin”, Journal of the American Chemical Society, 134, 11177−11184 (2012) (DOI).