Huix-Rotllant’s homepage

I’m Miquel Huix-Rotllant, CNRS researcher. My expertise is in theoretical chemistry, especially focused on modeling photochemistry of photoactive proteins.

Email: miquel.huix-rotllant@cnrs.fr

Research

My current research focus on:

  • Development of QM/MM methodologies for excited states.
  • Energy dissipation in photoactive proteins.
  • Quantum dynamics of spin transitions in organic and organometallic complexes.

I’m currently working on the photochemistry of these two proteins:

Myoglobin:

Cryptochrome:

Current research group:

WordPress Table

Latest publications:

(1)
Park, W.; Lashkaripour, A.; Komarov, K.; Lee, S.; Huix-Rotllant, M.; Choi, C. H. Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT. J. Chem. Theory Comput. 2024. https://doi.org/10.1021/acs.jctc.4c00640.
(1)
Alías-Rodríguez, M.; Huix-Rotllant, M. Control of Iron(II)-Tris(2,2’-Bipyridine) Light-Induced Excited-State Trapping via External Electromagnetic Fields. ChemPhysChem 2024, n/a (n/a), e202400471. https://doi.org/10.1002/cphc.202400471.
(1)
Bonfrate, S.; Ferré, N.; Huix-Rotllant, M. Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators. J. Chem. Theory Comput. 2024. https://doi.org/10.1021/acs.jctc.4c00201.
(1)
Barends, T. R. M.; Gorel, A.; Bhattacharyya, S.; Schirò, G.; Bacellar, C.; Cirelli, C.; Colletier, J.-P.; Foucar, L.; Grünbein, M. L.; Hartmann, E.; Hilpert, M.; Holton, J. M.; Johnson, P. J. M.; Kloos, M.; Knopp, G.; Marekha, B.; Nass, K.; Nass Kovacs, G.; Ozerov, D.; Stricker, M.; Weik, M.; Doak, R. B.; Shoeman, R. L.; Milne, C. J.; Huix-Rotllant, M.; Cammarata, M.; Schlichting, I. Influence of Pump Laser Fluence on Ultrafast Myoglobin Structural Dynamics. Nature 2024, 626 (8000), 905–911. https://doi.org/10.1038/s41586-024-07032-9.
(1)
Pieri, E.; Weingart, O.; Huix-Rotllant, M.; Ledentu, V.; Garavelli, M.; Ferré, N. Modeling PH-Dependent Biomolecular Photochemistry. J. Chem. Theory Comput. 2024, 20 (2), 842–855. https://doi.org/10.1021/acs.jctc.3c00980.

For a full list of publications, see ORCID iD iconhttps://orcid.org/0000-0002-2131-7328

Funding:

2016-2021 – ANR-JCJC – On the quest of a biological compass: magnetic field effects on the cryptochrome protein (BIOMAGNET)

2020 – 2024 – ANR-PRCi – Multiple trajectories towards excited states (MULTICROSS)

2019 – 2021 – PHC STAR – Development of new DFT methods for excited states

2021 – 2022 – ERC Booster: Organic radicals for quantum computing

Alumni:

2017-2020 – Karno Schwinn – PhD student – BIOMAGNET

2018 – Padmabati Mondal – Postdoctoral researcher – BIOMAGNET– Current: IISER Tirupati