with the expertise in the field of modelling of molecules, materials, and biological processes.
for applications in societal relevant areas such as health, energy and sustainability.
from oil paint layers to industrially produced compounds, covering polymerization and
long-term degradation.
In particular, the research focuses on
News
ChemAI poster prizes for T. van Heesch and J. Dijkman
During the fully sold-out ChemAI event, which was co-organized by Bernd Ensing, Computational Chemistry had the chance to share its work with the academic and
Former group visitor O. Esquivias obtains his PhD in Barcelona
Under the supervision of Prof. Carme Rovira, Oriol Esquivias Bautista de Lisbona, a former visitor in the group of Bernd Ensing, has obtained his PhD
Predicting dissociation free energies of protein-DNA complexes
Sequence-specific protein–DNA interactions are crucial in processes such as DNA organization, gene regulation and DNA replication. Thor van Heesch, Peter Bolhuis and Jocelyne Vreede have developed
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
AI4SMM projects for P. Bolhuis and A. Pérez de Alba Ortíz
The new Research Priority Area in Artificial Intelligence for Sustainable Molecules and Materials (AI4SMM) aims to produce “breakthroughs in sustainable innovation with AI and computational
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