Van 't Hoff Institute for Molecular Sciences University of Amsterdam
Daria and Ioana have published a Highlight in ChemComm titled Unlocking novel therapies: cyclic peptide design for amyloidogenic targets through synergies of experiments, simulations, and machine learning. From a computational perspecrive, they review the latest advancements in cyclic peptide design against amyloidogenic targets in light of recent advancements and potential of machine learning. They discuss […]
Read moreDuring 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 industrial communities. The work of our PhDs and Postdocs was showcased during the poster session. While everyone received a lot of well-deserved attention, two group members stood out: Jacobus received […]
Read moreUnder 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 […]
Read moreSequence-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
