Latest Publications

2026

• Modulation of retroviral capsid assembly halts ARC-mediated TDP-43 intercellular spreading
  Andres Jimenez-Zuniga et al.
  submitted to CELL

• Photostriction-Driven Phase Transition in Layered Chiral NbOX Crystals: Electrical-Field-Controlled Enantiomer Selectivity
  J Cardenas-Gamboa, M Gutierrez-Amigo, A Leonardo, GA Fiete, …
  npj Quantum Materials 11 (1), 56

• Computational Analysis of ELOVL6 Structure and Inhibition for Rational Drug Design
  MG Ibarluzea, R Ramis, FJ Gil-Bea, G Gerenu, AL De Munain, …
  Journal of Chemical Information and Modeling 66, 12 7264-7275

• Expanded Heisenberg Hamiltonians from a Mn/Bi DFT+U study on hexagonal antiferromagnet CaMn2Bi2: excitations and strain-controlled magnetic anisotropy switching
  RH Aguilera-del-Toro, M Arruabarrena, Aritz Leonardo, M Rodriguez-Vega, …
  Scientific Reports 16 (1), 10346

2025

• Nickel doping unlocks ambient-condition photostability in individual cesium lead bromide perovskite quantum dots
  J Ryu, V Krivenkov, A Olejniczak, M Arruabarrena, J Janovec, A Leonardo, …
  Nano Letters 25 (47), 16630-16636

• Multivalent Interactions between Chaperone and Ribosome-Nascent Chain Complex Revealed by High-Speed AFM and MD Simulations
  E Nuñez, P Saha, M G. Ibarluzea, A Muguruza-Montero, S M-Alicante, …
  ACS Nano, 19, 50, 42275–42287

• Machine Learning Approach for Predicting Drug-Like Molecules Targeting Calmodulin Pathway Proteins
  M Baltasar-Marchueta, N López, S Alicante, I Barbolla, M Garcia Ibarluzea, …
  Journal of Chemical Information and Modeling, 65 (21), 11892-11907

• Light-induced reorientation transition in an antiferromagnetic semiconductor
  Bryan T. Fichera; Baiqing Lv; Karna Morey; Zongqi Shen …
  Phys Rev X 15 (1), 011044

• Long-lived Zone-boundary Magnons in an Antiferromagnet
  J Choe, D Lujan, G Ye, C Nnokwe, B Ma, J He, FY Gao, TN Nunley, …
  Nature Communications 16 (1), 5486

2024

• Identification of Riluzole derivatives as novel calmodulin inhibitors with neuroprotective activity by a joint synthesis, biosensor, and computational guided strategy
  M Baltasar-Marchueta, L Llona, M Sara, I Barbolla, MG Ibarluzea, …
  Biomedicine & Pharmacotherapy 174, 116602

• MLe-KCNQ2: An Artificial Intelligence Model for the Prognosis of Missense KCNQ2 Gene Variants
  A Saez-Matia, MG Ibarluzea, S M-Alicante, A Muguruza-Montero, …
  International Journal of Molecular Sciences 25 (5), 2910

2023

• Wigner-Seitz truncated time-dependent density functional theory approach for the calculation of exciton binding energies in solids
  M Arruabarrena, A Leonardo, A Ayuela
  Physical Review B 108 (23), 235210

• Magnetic order and magnetic anisotropy in two-dimensional ilmenenes
  RH Aguilera-del-Toro, M Arruabarrena, A Leonardo, A Ayuela
  Nanoscale Advances 5 (10), 2813-2819

• Molecular dynamics simulations of the calmodulin-induced α-helix in the SK2 calcium-gated potassium ion channel
  Rafael Ramis, Óscar R. Ballesteros, Arantza Muguruza-Montero, Sara M-Alicante, Eider Núñez, Álvaro Villarroel, Aritz Leonardo, Aitor Bergara.
  Journal of Biological Chemistry 299 (2)

2022

• Magnetic order and magnetic anisotropy in two-dimensional ilmenenes
  RH Aguilera-del-Toro, M Arruabarrena, A Leonardo, A Ayuela
  Nanoscale Advances 5 (10), 2813-2819

• Magnons and magnetic fluctuations in atomically thin MnBi₂Te₄
  David Lujan, Jeongheon Choe, Martin Rodriguez-Vega, Zhipeng Ye, Aritz Leonardo, T Nathan Nunley, Liang-Juan Chang, Shang-Fan Lee, Jiaqiang Yan, Gregory A Fiete, Rui He, Xiaoqin Li.
  Nature Communications 13 (1), 2527

• Light-driven topological and magnetic phase transitions in thin layer antiferromagnets
  Martin Rodriguez-Vega, Ze-Xun Lin, Aritz Leonardo, Arthur Ernst, Maia G Vergniory, Gregory A Fiete.
  The Journal of Physical Chemistry Letters 13 (18), 4152-4158

• Out-of-plane magnetic anisotropy in bulk ilmenite CoTiO₃
  Mikel Arruabarrena, Aritz Leonardo, M Rodriguez-Vega, Gregory A Fiete, Andrés Ayuela.
  Physical Review B, 105 (14), 144425

2021

• An epilepsy-causing mutation leads to co-translational misfolding of the Kv7. 2 channel
  Janire Urrutia, Alejandra Aguado, Carolina Gomis-Perez, Arantza Muguruza-Montero, Oscar R Ballesteros, Jiaren Zhang, Eider Nuñez, Covadonga Malo, Hee Jung Chung, Aritz Leonardo, Aitor Bergara, Alvaro Villarroel.
  BMC Biology 19 (1), 109

• Do calmodulin binding IQ motifs have built‐in capping domains?
  Arantza Muguruza‐Montero, Rafael Ramis, Eider Nuñez, Oscar R. Ballesteros, Markel G. Ibarluzea, Ariane Araujo, Sara M‐Alicante, Janire Urrutia, Aritz Leonardo, Aitor Bergara, Alvaro Villarroel
  Protein Science 30 (10), 2029-2041

• Electron–Phonon and Spin–Lattice Coupling in Atomically Thin Layers of MnBi₂Te₄
  Jeongheon Choe, David Lujan, Martin Rodriguez-Vega, Zhipeng Ye, Aritz Leonardo, Jiamin Quan, T. Nathan Nunley, Liang-Juan Chang, Shang-Fan Lee, Jiaqiang Yan, Gregory A. Fiete, Rui He and Xiaoquin Li.
  Nano Letters, 21, 14, 6139–6145

• β-As₂Te₃: Pressure-induced three-dimensional Dirac semimetal with ultralow room-pressure lattice thermal conductivity
  E Lora da Silva, Aritz Leonardo, Tao Yang, MC Santos, R Vilaplana, S Gallego-Parra, Aitor Bergara, FJ Manjón.
  Physical Review B, 104 (2), 024103

2020

• Group theory study of the vibrational modes and magnetic order in the topological antiferromagnet MnBi₂Te₄
  Martin Rodriguez-Vega, A Leonardo, Gregory A Fiete.
  Physical Review B

• Phonon-mediated dimensional crossover in bilayer CrI₃
  M Rodriguez-Vega, Ze-Xun Lin, A Leonardo, A Ernst, G Chaudhary, MG Vergniory, Gregory A Fiete.
  Physical Review

… a complete list of publications can be found here