Article 32 – 19 Million CPU Hours

PURR.AI SECURES 19 MILLION CPU HOURS FOR ADVANCED MOLECULAR SIMULATION

PURR.AI is thrilled to announce that we have been awarded a large-scale advanced computing allocation of 19 million CPU hours under the Fundação para a Ciência e a Tecnologia (FCT-RNCA) 6th Call for Advanced Computing Projects.

This substantial allocation opens the door to sustained, production-scale molecular simulations that explore receptor dynamics and conformational plasticity at unprecedented depth and statistical power, capabilities still largely out of reach in most standard drug discovery pipelines.

The resulting datasets, structurally and thermodynamically grounded by design, will fuel the creation of predictive, deployable models for receptor modulation. In doing so, they mark an important step towards more reliable, physics-informed tools for modern drug discovery and development.

At PURR.AI, we see large-scale high-performance computing not merely as infrastructure, but as a cornerstone for next-generation, physics-constrained AI systems. This milestone reinforces our commitment to building reproducible, decision-grade assets that seamlessly connect simulation, data, and model deployment, placing us at the forefront of AI-native drug discovery.

Further developments along this exciting trajectory are already underway!

Telma Santos, MSc

Telma Santos, MSc, holds a degree in Biology along with a Master’s degree in Computational biology from Faculty of Science and Technology at the University of Coimbra. Her background bridges the life sciences and artificial intelligence, with a particular focus on how this interplay can drive innovation in drug discovery.

Throughout her Master’s she applied and deepened her expertise in data analysis and preprocessing, machine learning, and deep learning algorithms, as well as a range of computational methods designed to extract and predict meaningful insights from complex biological data.

Motivated by the ambition to contribute with impactful results in drug discovery, she aims, alongside her team at PURR.AI, to advance ageing research and play a part in the development of AI-driven solutions.

Ana M. B. Amorim, PhD candidate

Ana M. B. Amorim, PhD candidate, is a scientist working at the interface of life sciences and artificial intelligence. With a background in Biology and Cellular and Molecular Biology from the University of Coimbra, Ana is now pursuing a PhD in Biosciences, supported by a FCT Studentship.

Her work harnesses AI, cheminformatics, and molecular biology to drive innovation in drug discovery, toxicity prediction, and pharmacokinetic modelling.

Sofia Agostinho, PhD Candidate

Sofia Agostinho, PhD candidate, with a strong background in Biomedical Engineering, brings expertise in regenerative medicine, tissue engineering, and computational methods to PURR.AI. Currently pursuing a PhD, supported by a FCT Studentship, Sofia has focused research on stem cell engineering and the application of bioinformatics and machine learning in biomedical contexts.

Since 2022, Sofia has contributed to innovative projects at the intersection of stem cell research and Machine Learning, collaborating with both the Stem Cell Engineering Research Group (iBB-SCERG) and the Pattern and Image Analysis Lisbon Group (PIA-Lx) from Instituto de Telecomunicações. At PURR.AI, Sofia is dedicated to translating academic research into impactful real-world solutions, working alongside a talented team to advance the fields of machine learning, bioinformatics, and ageing research.

Beatriz Guerra, MSc

Beatriz Guerra, MSc, holds a strong academic background in Biomedical Engineering, having completed both her Bachelor’s and Master’s degrees at the University of Aveiro with distinction. The multidisciplinary nature of the degree enabled her to acquire and integrate knowledge across diverse fields such as Mathematics, Physics, and Biology, but it was in designing and developing computational solutions to address challenges in healthcare that she found her greatest interest.

Throughout the course, she applied data analysis techniques, as well as various machine and deep learning models, particularly in the development of her Master’s thesis. Driven by a desire to improve people’s lives, at PURR.AI, Beatriz aims to contribute to meaningful and impactful discoveries alongside her team, advancing the use of artificial intelligence in ageing research.

Beatriz Faria, MSc

With a degree in Biology and a Master’s in Clinical Bioinformatics from the University of Aveiro, Beatriz combines her curiosity for life sciences with a strong data-driven mindset. Her background bridges biology, data analysis, and computational methods, enabling her to extract meaningful insights from complex biological systems.

At PURR.AI, she focuses on biological data mining, manipulation, and visualisation, transforming intricate datasets into actionable knowledge that fuels discovery and innovation. Passionate about the intersection of science and technology, Beatriz is driven by the challenge of translating biological complexity into clarity, contributing to the advancement of precision biotechnology.

Nícia Rosário-Ferreira , PhD

Nícia’s academic journey commenced with a bachelor’s degree in Forensic and Criminal Sciences at the Health Sciences Superior Institute – North Branch of Oporto in 2011. She demonstrated exceptional dedication and was awarded the Best Student Acolade upon completing her BSc in 2014. Driven by a passion for pioneering research, Nícia pursued a Master’s degree in Analytical Clinical and Forensic Toxicology at the Faculty of Pharmacy, University of Porto. Since 2015, Nícia’s dedication has led her to become the founding associate of the Portuguese Association of Forensic Sciences.

As part of her doctoral journey as a PhD student at RMBLab, part of the Chemistry Department at Coimbra University, Nícia, delved deeper into computational biology, structural studies, and AI, specifically exploring the structure-to-function axis concerning non-structural protein 1 of the influenza virus. She was also involved in various AI and structural projects.

José Macieira , MSc and BEng

José Macieira holds an Honours BEng in Aerospace Engineering from Kingston University, London, and an Executive MBA in Air Transport Management from Lusófona University, Lisbon. As an experienced consultant and business owner, he is passionate about harnessing the potential of cutting-edge technologies to improve humanity. With nearly two decades of experience, José collaborated with industry-leading OEMs, financiers, and operators worldwide, working on projects on all major continents. This journey enriched him with invaluable multicultural exposure and diverse skill sets. José is not only an entrepreneur with his own consultancy firm but also a partner in an aviation compliance business.

Ana Beatriz Caniceiro, MSc

Ana Beatriz Ramos Caniceiro, MSc, is driven by a deep interest in structural biology and artificial intelligence. Her work bridges these disciplines to better understand the molecular basis of protein function. Her academic path began with a Bachelor’s and Master’s degree in Medicinal Chemistry at the University of Coimbra. With a growing interest in integrative and predictive approaches, Ana Beatriz went on to complete a second Master’s in Computational Biology at the same institution.

Currently completing her PhD in Biosciences at the Department of Life Sciences, Ana Beatriz was recognised with the UC-Life Sciences Award 2024 in the Biochemistry category. Her doctoral research integrates molecular dynamics simulations and machine learning techniques to investigate the relationship between protein structure, dynamics, and function.

Catarina Norberto, MSc

Catarina Norberto, MSc, has a strong academic background in Biomedical Science (BSc, Anglia Ruskin University) and Bioinformatics (MSc, University of Birmingham), graduating with distinction. Her multidisciplinary expertise spans data analysis, programming, and computational biology, with a strong interest in the application of technology to biomedical challenges.

At PURR.AI, Catarina contributes to the development and optimisation of the company’s digital platforms while also supporting research efforts involving multi-omics data integration. With a passion for accessible, data-driven science, she bridges technical development and scientific inquiry to help deliver innovative solutions in ageing and longevity research.

Maria Rocha, MSc

Maria Rocha, MSc, holds a degree in Chemistry and a Master’s degree in Computational Biology, both from the Faculty of Science and Technology at the University of Coimbra. She gained international experience at the Computational Biology and Drug Discovery (CBDD) group of the Faculty of Pharmacy at the University of Barcelona, where she developed her Master’s thesis. Her project focused on a more structural area of research, allowing her to deepen her knowledge of Protein Modelling and Molecular Dynamics. This expertise represents her greatest asset and the main added value she can bring to the company, particularly in areas requiring strong skills in structural bioinformatics and Molecular Simulation.

Francisco Fernandes, PhD

Francisco Fernandes, PhD, has always been passionate about Mathematics and Algorithms on one hand and Biology and Chemistry on the other. During his academic and professional path he tried to combine these two areas together, having received the MSc degree in Applied Mathematics and Computation and the PhD degree in Information Systems and Computer Engineering in the field of Bioinformatics at Instituto Superior Técnico, Universidade de Lisboa. His current scientific interests include Advanced Algorithms and Data Structures, Artificial Intelligence, Structural Bioinformatics and Computational Biology. With his work he strives to achieve some meaningful results which he hopes can help improve people’s lives at least a little bit.

Irina de Sousa Moreira , PhD

Irina holds a degree in biochemistry (2003) and a PhD in Chemistry (2008), both from the Faculty of Sciences at the University of Porto. Her international journey began with a Postdoctoral Fellowship in Biophysics at Weill Cornell Medical College in New York, USA from 2008 to 2009. During this period, she contributed significantly to the field of biophysics.

Continuing her pursuit of excellence, Irina became a Marie Curie Fellow in Chemistry at the Universiteit Utrecht, Netherlands, from 2016 to 2018. This international experience enriched her perspective and allowed her to collaborate with leading experts in this field.

Her insatiable thirst for knowledge led her to earn a master’s degree in Mathematical Engineering in 2020, further solidifying her expertise.

Currently, Irina serves as an assistant professor in the Department of Life Science at the University of Coimbra, a position that she has held since 2019. She is not only an academic but also a mentor, having guided over 85 students, ranging from undergraduates to PhD candidates, in their academic journeys. Additionally, she takes on the role of coordinator in the prestigious Master’s program in Computational Biology at the University of Coimbra.

Throughout her career, which may be short in years but not in impact, Irina published more than 90 scientific publications in high-impact-factor journals, secured substantial funding, exceeding 7.5 M€, for critical academic research projects, contributing significantly to the advancement of biomedical science.