Selected Publications
- Narayana, S.D.S.; Premkumar, T.; Sundararajan, V.; Ravindran, R.; Gunasekaran, S.; Madathil, D.; Kaliamurthi, S.; Peslherbe, G.H.; Selvaraj, G.; and Lulu, S.S.; ‘Insights of dietary phytochemicals targeting Parkinson’s disease key genes and pathways: A network pharmacology approach”, Computers in Biology and Medicine, 172 (2024) (DOI)
- Wei, D.; Peslherbe, G.H.; Selvaraj, G. and Wang, Y., “Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence-II”, Biomolecules, 13 (2023) (DOI)
- Kaliamurthi, S.; Selvaraj, G.; Cho, W.C.; Wei, DQ.; Peslherbe, G.H., “The Implication of miRNA Signature in the Characteristic Features and Diagnosis of Lung Cancer”, Interdisciplinary Cancer Research. Springer, Cham, (2023) (DOI)
- Wei, D.; Peslherbe, G.H.; Selvaraj, G.; Wang, Y., “Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence—I”, Biomolecules, 12 (2022) (DOI)
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
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).
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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).