News

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 from the University of Barcelona with the higher possible note, i.e., “excellent”. During his stay in our group, Oriol worked on combining quantum mechanics/molecular mechanics modelling with path-metadynamics to elucidate […]

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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 a molecular simulation approach to quantify the sequence specificity of protein–DNA complexes, that yields results fast, and is generally applicable to any protein–DNA complex. The approach is based on molecular […]

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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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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 methods for molecules and materials to aid in realising the materials transition needed for a sustainable society“. Last winter, AI4SMM opened a call to fund four interdisciplinary 2-year postdoctoral fellowships. […]

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