The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows
Developing complex biomolecular workflows is not always straightforward. It requires [...]
Developing complex biomolecular workflows is not always straightforward. It requires [...]
In drug discovery, computational methods are a key part of [...]
Various approaches have been proposed to include the effect of [...]
Here, through massive plain MD simulations, enhanced sampling calculations, free energy-based alchemical transformation and bioinformatics we show that SARS-CoV-2 likely evolved in Rhinolophus affinis bats by acquiring a surprisingly-high affinity for their ACE2 receptors.
We present a physics-based machine learning approach to predict transcription factor binding affinities in vitro from structural and mechanical DNA properties directly derived from atomistic molecular dynamics simulations.
Pentameric ligand-gated ion channels (pLGICs) perform electrochemical signal transduction in [...]