Personal profile
Personal Profile
Dr. Joaquin Klug is a Lecturer in Pharmaceutical and Biopharmaceutical Science at Atlantic Technological University. Joaquin is a Principal Investigator for the Centre for Mathematical Modelling and Intelligent Systems and Environment (MISHE). Joaquin graduated from the Universidad Nacional de Córdoba, Argentina, with a Licenciatura (equivalent to BSc Hons) in Chemistry and a PhD in Chemistry. He has worked at various universities, including Universidad Nacional de Cuyo, Argentina, Queen’s University Belfast, Dublin City University, and University College Dublin. He is a member of the Royal Society of Chemistry. Joaquin’s research interests include computational chemistry, quantum mechanics, molecular dynamics, and machine learning.
Name of Affiliated ATU Research Unit
- MISHE - Mathematical Modelling and Intelligent Systems for Health & Environment
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Collaborations and top research areas from the last five years
Research output
- 8 Article
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Computational predictions of cocrystal formation: A benchmark study of 28 assemblies comparing five methods from high-throughput to advanced models
Fox, R., Klug, J., Thompson, D. & Reilly, A., 5 Nov 2024, In: Journal of Computational Chemistry. 45, 29, p. 2465-2475 11 p.Research output: Contribution to journal › Article › peer-review
Open Access5 Citations (Scopus) -
Membrane Binding Strength vs Pore Formation Cost─What Drives the Membrane Permeation of Nanoparticles Coated with Cell-Penetrating Peptides?
Klug, J., Berberián, M. V., López Martí, J. M., Mayorga, L. S. & Del Pópolo, M. G., 1 Feb 2024, In: Journal of Physical Chemistry B. 128, 4, p. 937-948 12 p.Research output: Contribution to journal › Article › peer-review
3 Citations (Scopus) -
Decoding Supramolecular Packing Patterns from Computed Anisotropic Deformability Maps of Molecular Crystals
Zwane, R. R., Klug, J., Guerin, S., Thompson, D. & Reilly, A. M., 23 Mar 2023, In: Journal of Physical Chemistry C. 127, 11, p. 5533-5543 11 p.Research output: Contribution to journal › Article › peer-review
Open Access4 Citations (Scopus) -
The interfacial electrostatic potential modulates the insertion of cell-penetrating peptides into lipid bilayers
Via, M. A., Klug, J., Wilke, N., Mayorga, L. S. & Del Pópolo, M. G., 2018, In: Physical Chemistry Chemical Physics. 20, 7, p. 5180-5189 10 p.Research output: Contribution to journal › Article › peer-review
Open Access39 Citations (Scopus) -
Using Intrinsic Surfaces to Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes
Klug, J., Triguero, C., Del Pópolo, M. G. & Tribello, G. A., 21 Jun 2018, In: Journal of Physical Chemistry B. 122, 24, p. 6417-6422 6 p.Research output: Contribution to journal › Article › peer-review
Open Access8 Citations (Scopus)