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A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0.

scientific article published on 21 July 2020

Binding Mode Exploration of B1 Receptor Antagonists' by the Use of Molecular Dynamics and Docking Simulation-How Different Target Engagement Can Determine Different Biological Effects

artículo científico publicado en 2020

Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

scientific article published on 28 July 2020

Domain-Specific Energy Modeling for Drug Discovery and Magnetohydrodynamics Applications

artículo científico publicado en 2023

LIGATE - LIgand Generator and portable drug discovery platform AT Exascale

artículo científico publicado en 2024

SARS-CoV-2 Entry Inhibitors: Small Molecules and Peptides Targeting Virus or Host Cells

artículo científico publicado en 2020

Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale

artículo científico publicado en 2023

Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study

Scientific Publication

“Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool

artículo científico publicado en 2021

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