Best practices in constant pH MD simulations: accuracy and sampling
Various approaches have been proposed to include the effect of [...]
Teixobactin kills bacteria by a two-pronged attack on the cell envelope
Antibiotics that use novel mechanisms are needed to combat antimicrobial [...]
Student Webinar: Summer School 2022 Edition (2022-09-15)
BioExcel’s webinar series continues with a special edition featuring student speakers
Packaging research artefacts with RO-Crate
RO-Crate is a structured archive of all the items that contributed to a research outcome, including their identifiers, provenance, relations and annotations. As a general purpose packaging approach for data and their metadata, RO-Crate is used across multiple areas, including bioinformatics, digital humanities and regulatory sciences. By applying “just enough” Linked Data standards, RO-Crate simplifies the process of making research outputs FAIR while also enhancing research reproducibility.
Hear from our 2022 BioExcel Summer School travel grant beneficiaries
For each of our BioExcel training events we make [...]
Identifying Vibrations that Control Non-adiabatic Relaxation of Polaritons in Strongly Coupled Molecule–Cavity Systems
We performed multiscale molecular dynamics simulations of tetracene molecules strongly coupled to the confined light modes of an optical cavity. The results suggest that both mechanisms are driven by the same molecular vibrations that induce relaxation through nonadiabatic coupling between dark states and polaritonic states.
