Open to opportunities

Laura Martinez Castro

@lauramartinezcastro

Message

PhD computational chemist merging structural biology, DFT, and deep learning to engineer peptide and enzyme catalysis.

Spain

Message

What I'm looking for

I’m looking for a role where I can connect computational modeling with wet-lab validation, apply deep learning to protein–peptide systems, and help engineer peptide/enzyme catalysis for bio- and health-related applications.

I’m a PhD computational chemist with wet-lab experience, focused on structural biology and biomolecular modeling for peptides and enzymes. I combine DFT and biomolecular dynamics with biomolecular modeling to support catalysis-driven design. I’m especially motivated by connecting theoretical and experimental approaches.

In multidisciplinary teams, I’ve worked on the “interface of chemistry, biology, and bioinformatics,” bringing together modeling and validation. My research includes enzyme engineering of Cytochrome P450s, modeling non-natural and natural catalytic metalopeptides, and exploring supramolecular metalorganic cages. I also apply generative AI and deep learning—such as diffusion models and graph neural networks—to study protein-peptide interactions.

I value careful, independent, and collaborative problem-solving, from computational workflows to experimental readouts. With hands-on experience in SPPS, in vitro and in cellulo catalysis, and characterization methods like HPLC-MS, CD, fluorescence microscopy, and NMR, I aim to translate simulations into actionable biological insights. My work has resulted in multiple publications (including JACS Au and ACS Catalysis) in intracellular catalysis and related peptide/enzyme systems.

Experience

Work history, roles, and key accomplishments

Master in Industrial Chemistry

Universitat Autònoma de Barcelona

Jan 2018 - Jan 2026 (8 years)

Master in Industrial Chemistry at Universitat Autònoma de Barcelona, focused on catalytic peptides/metallopeptides and related computational and modeling work.

PhD in Chemistry

Universitat Autònoma de Barcelona

Jan 2021 - Jan 2025 (4 years)

Computational chemistry PhD with wet-lab experience, applying structural biology and modeling (including DFT and biomolecular modeling) to peptides and enzymes with an emphasis on catalysis.

PhD Stay

Enzyquest - Greece

May 2024 - Jul 2024 (2 months)

PhD research stay at Enzyquest - Greece (May–July 2024).

PhD Stay

IRB - BCN

Feb 2023 - Dec 2023 (10 months)

PhD research stay at IRB - BCN (February–December 2023).

Master in Bioinformatics

Universitat Autònoma de Barcelona

Jan 2019 - Jan 2020 (1 year)

Master-level studies in bioinformatics at Universitat Autònoma de Barcelona; details of specific project outcomes are not provided.

Chemistry Degree

Universidade Santiago de Compostela

Jan 2014 - Jan 2018 (4 years)

Undergraduate Chemistry degree at Universidade Santiago de Compostela (2014–2018).

Education

Degrees, certifications, and relevant coursework

Universitat Autònoma de Barcelona

PhD in Chemistry, Computational Chemistry

2021 - 2025

PhD in Chemistry with computational chemistry focus, combining wet-lab experience and structural biology. Applied DFT and biomolecular modeling to peptides and enzymes, with emphasis in catalysis.

Universidade de Santiago de Compostela

Chemistry Degree, Chemistry

2014 - 2018

Chemistry degree at Universidade de Santiago de Compostela from 2014 to 2018.

Universitat Autònoma de Barcelona

Master in Bioinformatics, Bioinformatics

Master in Bioinformatics at Universitat Autònoma de Barcelona. Trained at the interface of chemistry, biology, and bioinformatics to connect theoretical and experimental approaches.

Universitat Autònoma de Barcelona

Master in Industrial Chemistry, Industrial Chemistry

Master in Industrial Chemistry focused on modeling catalytic and structural properties of non-natural and natural metalopeptides. Included enzyme engineering work (e.g., Cytochrome P450s) and generative AI/deep learning approaches for protein–peptide interaction studies.