4 posts
Research Software Engineer working on molecular simulations and machine learning for chemistry.
24 In the first part of this series we looked at the physics of simulating molecules, and went from quantum mechanics to something that is more efficient to solve, namely density functional theory and...
In this post, I will walk through the process of designing a model used in molecular simulations, from essential to state of the art. This is the second part of a series on using machine learning for...
Simulation of water molecules from Wikipedia. Are you curious about how scientists study the properties of materials, proteins, and drugs? It all starts with molecular simulation. By creating virtual...
Good morning chatGPT, I will be interviewing you for a blog post of the Netherlands eScience Center, a research institution that builds and applies software to enhance the use of computing and digital...
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