Pre-Exascale HPC-approaches for Molecular Dynamics simulations. Covid-19 research: a use case

Exascale computing has been a dream for ages and is close to become a reality that will impact the way in which molecular simulations are being performed and the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis in recent work from groups in the BioExcel Center of Excellence for High Performance Computing.

2022-11-03T09:58:03+01:00May 30, 2022|Publications|Comments Off on Pre-Exascale HPC-approaches for Molecular Dynamics simulations. Covid-19 research: a use case

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.

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

Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers

Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. This study aims to develop a reliable methodology for a rational aptamer in silico et vitro design.

2022-11-03T09:58:05+01:00January 13, 2022|Publications|Comments Off on Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers
Go to Top