Enhanced sampling strategies for molecular simulation of DNA


In a review paper that has been recently published in WIREs Computational Molecular Science, researchers of the Computational Science group at the Van ‘t Hoff Institute for Molecular Sciences describe successful approaches for simulating molecular systems involving DNA. They show how these can be combined in several ways to tackle complex DNA transitions, integrating information […]

Read more

ChemBioChem article by Carlo, Ioana & Jocelyne


In collaboration with researchers at VU Amsterdam, our group members Carlo Bigiotti, Ioana Ilie and Jocelyne Vreede have published an article in ChemBioChem titled Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF−Y. In this paper, they investigate how truncated stapled α-helical peptides interact with the transcription factor Nuclear Factor-Y. Via molecular dynamics […]

Read more

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 […]

Read more

Vacancy for a postdoc in biomolecular simulation


Do you enjoy working in an interdisciplinary research setting? Do you like studying problems in molecular biology using chemical knowledge, algorithms and high performance computing? The Computational Chemistry group is looking for an ambitious postdoctoral researcher with experience in biomolecular simulation. Your research will be part of the group headed by Jocelyne Vreede. https://vacatures.uva.nl/UvA/job/Postdoctoral-Researcher-in-Molecular-Simulations-of-Protein-DNA-Complexes/748952802/

Read more