PRACE is delighted to announce that Dr. Nastasia Mauger, Postdoctoral Researcher at the University of Pittsburgh in the United States of America has been awarded the 2024 PRACE Ada Lovelace Award for HPC.
Dr Mauger is awarded for her contributions to making the explicit treatment of nuclear quantum effects (NQE) methods in large-scale molecular simulations more accessible, addressing a long-standing challenge in her field, and for her advocacy for increased female participation in science.
Pictured left: Dr Nastasia Mauger
In computational science, striking a balance between accuracy, efficiency, and accessibility is critical. Nuclear quantum effects (NQE), which influence tunnelling, vibrational zero-point energy (ZPE), and isotope effects, are key to accurate descriptions of various processes ranging from material science to drug discovery. The drawbacks of NQE, and the reasons why they are often disregarded, are the high computational costs and the conceptual difficulty of the methods that use them.
Her innovations in addressing these challenges further advance computational science by improving the accessibility of cutting-edge simulation tools to include NQE, among others, by developing the Adaptive Thermal Bath (adQTB) and contributing to the Path Integral Molecular Dynamics (PIMD). Both of these have been seamlessly integrated into TINKER-HP, a leading HPC software in computational chemistry, benefiting a wide scientific community.
Within a short period of time, Dr Nastasia Mauger has made significant steps towards efficient implementation of NQE methods, opening the way to substantial improvement of the accuracy and efficiency of atomistic simulations. Her research emphasizes the critical role of NQE in molecular systems, demonstrating its ability to model complex biomolecular structures with exceptional precision. By leveraging high-performance computing and advancing NQE methodologies, her work has opened new possibilities for investigating a wide range of biochemical and biophysical processes, thereby broadening the potential for future discoveries in various scientific fields.
In addition to her invaluable academic contributions, which provide researchers with powerful, user-friendly methodologies and enable groundbreaking advancements across scientific disciplines to tackle global challenges, she has actively supported young female scientists by offering mentorship and guidance. She has fostered an inclusive environment where undergraduates, Ph.D. candidates, and postdocs can exchange ideas, collaborate, and, most importantly, feel a sense of belonging.
The PRACE Ada Lovelace Award for HPC 2024 will be presented to Dr Mauger at the PRACE Intersection Seminar, which will be held on 4 and 5 February 2025 in Brussels, Belgium. She will present her work in a keynote speech entitled ‘Leveraging Nuclear Quantum Effects in Molecular Dynamics with HPC Software for Advanced Simulations and Cross-Disciplinary Research’ at that event.
Dr Nastasia Mauger said: “I am incredibly honoured to receive the PRACE Ada Lovelace Prize and deeply grateful for this recognition of my work. This award serves as a meaningful platform to inspire others and to emphasize the vital importance of diversity in high-performance computing and science. My background instilled in me a strong sense of resilience and determination, and I hope my journey demonstrates that ambitious goals are attainable, no matter where you start.
My heartfelt thanks go to PRACE for their dedication to highlighting the contributions of young women scientists in HPC. This recognition motivates me to continue inspiring individuals from all walks of life to excel in STEM fields. By fostering innovation, promoting inclusion, and encouraging diverse perspectives, we have the power to shape a future where the next generation can achieve even greater breakthrough.”
Edouard Audit, Chair of the Prize Committee and Vice-Chair of the PRACE Council Science Section, concluded: “Nastasia Mauger made significant contribution to developing and using molecular dynamics code. She is still at a very early stage in her career but she has however made very a promising start. Her profile is well suited for the purpose of the PRACE Ada Lovelace Award for HPC and we hope it will inspire other young female scientists.”
About the PRACE Ada Lovelace Award
Launched in 2016, the PRACE Ada Lovelace Award is awarded annually to a female scientist who makes an outstanding contribution to and impact on HPC in Europe and the world, and who serves as a role model for women who are at the start of their scientific careers. The award is named after the Countess of Lovelace, a British mathematician who lived in the 19th century and, among other things, worked with Charles Babbage on the Machine they called the Analytical Engine — one of the first precursors of computers. Many historians regard Ada Lovelace’s contribution to this mechanical calculator as the very first algorithm – and herself as the first person to be rightly called a programmer.