Baldomero Imbernon

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Currently, medical research for the discovery of new drugs is increasingly using Virtual Screening (VS) methods. In these methods, the calculation of the non-bonded interactions, such as electrostatic or van der Waals, plays an important role, representing up to 80% of the total execution time. These are computationally intensive operations, and massively(More)
Molecular docking through Virtual Screening is an optimization problem which can be approached with metaheuristic methods. The interaction between two chemical compounds (typically a protein or receptor and small molecule or ligand) is measured with computationally very demanding scoring functions and can, moreover, be measured at several spots throughout(More)
The clinical use of platinum(II)-based drugs incurs serious side effects due to the non-specific reactions with both malignant and normal cells. To circumvent such major drawback, novel metallodrugs might be combined with suitable carrier molecules, as antibodies, to ensure selective attacks on tumors while sparing healthy tissues. In this contribution, we(More)
Bioinformatics is an interdisciplinary research field that develops tools for the analysis of large biological databases, and, thus, the use of high performance computing (HPC) platforms is mandatory for the generation of useful biological knowledge. The latest generation of graphics processing units (GPUs) has democratized the use of HPC as they push(More)
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