Automated relative binding free energy calculations: from SMILES to ΔΔG
In drug discovery, computational methods are a key part of [...]
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 [...]
