The aim of the International Doctoral Symposium is to provide a forum in which PhD students and PostDoc researchers can present the results of their research work. To reach these goals, the attending PhD students and PostDoc researchers will share their experience and findings through talks, poster sessions and discussions. The symposium also includes trainings focused on career development with lectures on research and functioning skills such as how to develop a good presentation, improve the academic writing and IPR issues. Published by: Barcelona Supercomputing Center Supported by: The “Severo Ochoa Centres of Excellence" programme

Enviaments recents

  • Improvement of protein-ligand binding affinity prediction using machine learning techniques 

    Hernandez, Gabriela; Iglesias, Jelisa; Saen-oon, Suwipa (2015-05-05)
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    Predicting protein-ligand binding affinities constitutes a key computational method in the early stages of the drug discovery process. Molecular docking programs attempt to predict them by using mathematical approximations, ...
  • Characteritzation of protein-protein interfaces and identification of transient cavities for its modulation 

    Rosell, Mireia; Fernandez-Recio, Juan (2015-05-05)
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    Protein-protein interactions (PPIs) play an essential role in many biological processes, including disease conditions. Strategies to modulate PPIs with small molecules have therefore attracted increasing interest over the ...
  • Towards accurate solvation free energies of large biological systems 

    Romero, S.; Luque, F. J.; Barril, X.; Lipparini, F.; Mennucci, B.; Curutchet, C. (2015-05-05)
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    Continuum solvation models like PCM or COSMO are the standard tool to calculate solvation free energies in a quantum level, but have been typically limited to small biological molecules due to its large computational cost. ...
  • Conformational landscape of small ligands: a multilevel strategy to determine the conformational penalty of bioactive ligands 

    Viayna, Antonio; Juárez-Jiménez, Jordi; Barril, Xavier; Luque, F. Javier (2015-05-05)
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    Determining the conformational penalty required for adopting the bioactive conformation is still a challenging question in drug design, because a small uncertainty in this free energy component can lead to significant ...
  • Runtime estimation of performance–power in CMPs under QoS constraints 

    Nishtala, Rajiv; Martorell Bofill, Xavier; Carpenter, Paul (2015-05-05)
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    One of the main challenges in data center systems is operating under certain Quality of Service (QoS) while minimizing power consumption. Increasingly, data centers are exploring and adopting heterogeneous server architectures ...
  • The OmpSs reductions model and how to deal with scatter-updates 

    Ciesko, Jan; Mateo Bellido, Sergi; Teruel, Xavier; Beltran, Vicenç; Martorell Bofill, Xavier; Badia Sala, Rosa Maria; Labarta Mancho, Jesús José (2015-05-05)
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    Scatter-updates represent a reoccurring algorithmic pattern in many scientific applications. Their scalable execution on modern systems is difficult due to performance limitations introduced by their irregular memory access ...
  • Task dependences management hardware acceleration for task-based dataflow programming models 

    Tan, Xubin; Álvarez Martínez, Carlos; Jiménez González, Daniel; Ayguadé Parra, Eduard; Valero Cortés, Mateo (2015-05-05)
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    Task-based programming models have gained a lot of attention for being able to explore high parallelism over multicore and manycore, while hiding the difficulties of parallel programming. For applications with moderate ...
  • Per-task energy metering and accounting in the multicore era 

    Liu, Qixiao; Moreto Planas, Miquel; Abell, Jaume; Cazorla Almeida, Francisco Javier; Valero Cortés, Mateo (2015-05-05)
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    Energy has become arguably the most expensive resource in a computing system. As multi-core processors are the preferred processing platform across different computing domains, measuring the energy usage draws vast attention. ...
  • Enrichment of virtual screening results using induced-fit techniques 

    Iglesias, Jelisa; Sae-oon, Suwipa; Hernandez, Gabriela; Estrada, Jorge; Gavaldà Mestre, Ricard; Guallar, Victor (2015-05-05)
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    This project aims to improve the results of virtual screening and docking techniques used for drug design, using induced-fit techniques and a consensus scoring approach.
  • On the way to real time protein-ligand sampling 

    Lecina-Casas, Daniel; Takahashi, Ryoji; Guallar, Victor (2015-05-05)
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    Protein-ligand binding free energy is one of the keystones of drug design, and developing a fast method to calculate it would have great impact in personalized medicine. However, it is a daunting task for computational ...

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