Research
Research
jump to: AFFDO | Photoisomerization Mechanism | Other Reaction Mechanisms | Radiopharmacy
Current Project
Research Scientist at ATTMOS Inc. | Computational Chemist & Scientific Software Engineer
Development of AFFDO (Automated Force Field Developer and Optimizer) for structure-based drug discovery.
Automates force field development by generating ligand-specific torsion parameters.
Transforms high-throughput ab initio calculations into accurate predictive models.
Enhances efficiency in drug discovery by improving binding free energy predictions.
User-friendly interface available as Jupyter-notebook or web service.
Supports cloud and local hardware for flexible usage in pharmaceutical research.
Blanco-Gonzalez A, Betancourt W, Snyder R, Zhang S, Giese TJ, Goetz AW, et al. Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization. ChemRxiv. 2024
Former Projects
Ph.D. in Photochemical Sciences | Computational Chemistry
Focuses on the photoisomerization mechanisms in molecular switches and motors within complex environments, such as protein cavities and solution-phase systems.
Utilizes semi-classical QMMM simulations to study light-driven reactions and understand the interactions between electronic and nuclear motions.
Maps reaction pathways across both excited and ground state surfaces, including conical intersections and the crossings between singlet and triplet states.
Emphasizes the importance of multidisciplinary collaboration in integrating theoretical and experimental approaches, aiming to enhance motor design and quantum efficiency.
[1] Blanco-Gonzalez, A., Kaliakin, D., Filatov(Gulak), M., Paolino, M., Leonard, J., Olivucci, M. (2025). Population Dynamics of a Photon-Only Molecular Motor Shows That Mode Synchronization and Transient Binding Determine the Rotary Quantum Efficiency. J. Chem. Theory Comput. XXXX, XXX, XXX-XXX
[2] Blanco-Gonzalez, A., Manathunga, M., Yang, X., Olivucci M. (2024). Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency. Nat Commun 15, 3499.
[3] Filatov(Gulak), M., Paolino, M., Pierron, R., Cappelli, A., Giorgi, G., Léonard, J., Huix-Rotllant, M., Ferré, N., Yang, X., Kaliakin, D., Blanco-González, A., Olivucci, M. (2022). Towards the engineering of a photon-only two-stroke rotary molecular motor. Nature Communications, 13 (1), 6433.
[4] Barneschi, L., Marsili, E., Pedraza-González, L., Padula, D., de Vico, L., Kaliakin, D., Blanco-González, A., Ferré, N., Huix-Rotllant, M., Filatov, M., Olivucci, M. (2022). On the fluorescence enhancement of arch neuronal optogenetic reporters. Nature Communications, 13 (1), 6432.
Ph.D. in Photochemical Sciences | Computational Chemistry
Charge Coupled Nuclear Motion Mechanism in the Ground-State
Reveals how vibrational excitation in the ground state modulates charge density in a donor-bridge-acceptor molecule. Combines transient absorption spectroscopy with semi-classical molecular dynamics, highlighting the role of pre-twisted geometries in guiding energy transfer and suggesting new avenues for infrared-mediated chemistry.
Uracil Deactivation Mechanism
Explores ultrafast deactivation of uracil in different environments using quantum-classical dynamics with QM/MM models and RMS-CASPT2. Highlights the role of dynamic electron correlation in revealing environment-dependent decay pathways.
ESIPT Mechanism in Enaminones
Combines femtosecond spectroscopy with computational modeling to uncover a unique ultrafast tautomerization pathway. Identifies novel photoreactivity patterns involving conical intersections and singlet-triplet crossings.
[1] Chatterjee, G., Jha, A., Blanco-Gonzalez, A., Tiwari, V., Manathunga, M., Duan, H. G., Tellkamp, F., Prokhorenko, V. I., Ferré, N., Dasgupta, J., Olivucci, M., Miller, R. J. D. (2022). Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state. Chemical Science. 13 (32), 9392–9400.
[2] Simachew Bezabih, M., S. Kaliakin, D., Blanco-González, A., Barneschi, L., N. Tarnovsky, A., & Olivucci, M. (2023). Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical Trajectories. The Journal of Physical Chemistry B, 127 (50), 10871-10879.
[3] Obloy, L., Valloi, L. K., Blanco-Gonzalez, A., Olivucci, M., Tarnovsky, A., Sivaguru, J. (2024). Deciphering Novel Photoreactivity of ꞵ-Enaminones. Manuscript under review.
B.S. and M.S. in Radiochemical Sciences | Computational Chemistry
Combines computational modeling with experimental methods in radiochemistry and radiopharmacy.
Focuses on the applications of 99mTc and Rhenium-186/188 for both radiodiagnosis and radiotherapeutic uses in nuclear medicine.
Centers on the structural evaluation of radiopharmaceuticals, examining metal-ligand interactions, compound stability under various conditions (such as pH and temperature), and ligand design to enhance disease detection and treatment.
[1] Jáuregui, U., Blanco, A., Hernández, D., García, A., Rodríguez, Z., (2016). Actualidad y retos de la química de los complejos 99mTc,186/188Re-DMSA. ALASBIMN Journal, ISSN: 0717 - 4055.
[2] Hernández-Valdés, D., Blanco-González, A., García-Fleitas, A., Rodríguez-Riera, Z., Meola, G., Alberto, R., & Jáuregui-Haza, U. (2017). Insight into the structure and stability of Tc and Re DMSA complexes: A computational study. Journal of Molecular Graphics and Modelling, 71, 167–175.