Argonne maintains a wide-ranging science and technology portfolio that seeks to address complex challenges in interdisciplinary and innovative ways. Below is a list of all articles, highlights, profiles, projects, and organizations related specifically to molecular dynamics.
Using a combination of AI and supercomputing resources, Argonne researchers are examining the dynamics of the SARS-CoV-2 spike protein to determine how it fuses with the human host cell, advancing the search for drug treatments.
John Low is a computational material scientist with expertise in quantum mechanics, molecular dynamics, Monte Carlo. He has improved materials used in catalysis, separations, gas storage, steel making, energy storage, and additive manufacturing.
Christopher’s interests include development of large-scale molecular simulation algorithms and understanding scientific application performance on future computational resources.
Murat has experience in developing & implementing scalable methods related to electronic & vibrational structure of molecules & extended systems. He has interest in applying deep learning methods for accurate calculations of thermochemical properties.
Yuri Alexeev focuses on the development of quantum computing algorithms, modeling quantum systems, and circuit simulators for high-performance supercomputers.