The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows

Developing complex biomolecular workflows is not always straightforward. It requires [...]

By |2022-11-03T09:58:02+01:00August 30, 2022|Publications|Comments Off on The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows

Evolutionary Path and Host-selection Mechanism of SARS-CoV-2

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.

By |2022-11-03T09:58:03+01:00May 18, 2022|Publications|Comments Off on Evolutionary Path and Host-selection Mechanism of SARS-CoV-2

DNAffinity: A machine-learning approach to predict DNA binding affinities of transcription factors

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.

By |2022-11-03T09:58:03+01:00May 18, 2022|Publications|Comments Off on DNAffinity: A machine-learning approach to predict DNA binding affinities of transcription factors

Biophysical characterization of calcium-binding and modulatory-domain dynamics in a pentameric ligand-gated ion channel

Pentameric ligand-gated ion channels (pLGICs) perform electrochemical signal transduction in [...]

By |2022-11-03T09:58:03+01:00May 6, 2022|Publications|Comments Off on Biophysical characterization of calcium-binding and modulatory-domain dynamics in a pentameric ligand-gated ion channel
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