Molecular Simulations School 2024


The CECAM winterschool on Molecular Simulaiton will once more be organised at the UvA in the first half of January 2024. See the CECAM website for more information.

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Unravelling molecular self-organisation using a machine learning approach


Our collaborative paper with the Frankfurt groups lead by Robert Covino and Gerhard Hummer just appeared in Nature Computational Science. Arjun and Peter Bolhuis contributed with their modelling expertise in methane-hydrate nucleation and crystallisation. They were able to show that, for the first time, an algorithm can automatically learn the essence about a switch from […]

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2 PhD vacancies Computational Chemistry and AI


In collaboration with Microsoft Research Amsterdam we are actively looking for a PhD candidates for projects on the crossroads between Computational Chemistry and AI. Full posting on the ACMM website

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Calibrating a computational microscope


A team of computational chemists at the Van ‘t Hoff Institute for Molecular Sciences of the University of Amsterdam and the Department of Chemistry of the University of Cambridge has developed a new method of seeing molecular motions by incorporating experimental kinetic rate constants into molecular simulations. The results were recently published in the Proceedings […]

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