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 [...]
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.
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.
Pathogen-sugar interactions revealed by universal saturation transfer analysis
Many pathogens exploit host cell-surface glycans. However, precise analyses of [...]
PyCOMPSs as an instrument for Translational Computer Science
This paper describes our experience with the PyCOMPSs project, a programming model for distributed computing. While it is a research instrument for our team, it has also been applied in multiple real use cases under the umbrella of European Funded projects or as part of internal projects between various departments at the Barcelona Supercomputing Center (BSC). The paper illustrates how the authors have engaged in TCS as an underlying research methodology, collecting experiences from three European projects.
