Life Sciences

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Modesto Orozco, Director of the Life Sciences Department

The aim of the scientists in the Life Sciences Department is to understand the molecular biology and evolution of living organisms using theoretical models and simulation algorithms.


The Department benefits greatly from its unique situation in a major supercomputer centre, and also exists within a large and active environment of research in experimental biology. Its research line is tightly integrated in a collaborative effort with the Institute for Research in Biomedicine (IRB Barcelona) under the Joint IRB-BSC Research Program on Computational Biology, with an extension signed in December 2013 to also include research groups from the Centre for Genomic Regulation (CRG), which commenced in 2014. The Department also has strong collaborations with ICREA and the National Institute of Bioinformatics (INB). Major areas of research include Molecular Modelling, Structural Bioinformatics, Computational Genomics, Network Medicine, Subatomic Study of Protein Functions, and Protein-Protein Docking.

Developments of note in 2014 include the identification of the first structural basis for the interaction between the catalytic light subunit and the heavy subunit of a human Heteromeric Aminoacid Transporter (Rossell et al PNAS 2014) and the discovery of one of the mechanisms by which Legionella infect human cells (Lucas et al PNAS 2014). In the genomics field Department researchers developed an innovative method to determine somatic mutations (SMUFIN; Moncunill et al Nature Methods 2014), identified new asthma genetic markers (Bonnelykke et al Nature Genetics 2014), and studied the genetic factors of auto-immune diseases (Alonso et al. Gastroenterology 2014; Julià et al Human molecular genetics 2014).

Joint IRB-BSC-CRG Program on Computational Biology

The Computational Biology Program is a joint venture between BSC-CNS, IRB Barcelona and CRG with the mission to address the computational challenges in molecular biology. The Program, coordinated by Modesto Orozco, includes researchers from the Structural and Computational Biology, and the Chemistry and Molecular Pharmacology Programs at IRB Barcelona, and from the Life Science Department of BSC-CNS:

  • Dr. Patrick Aloy, Group Leader, IRB Barcelona
  • Dr. Xavier Salvatella, Group Leader, IRB Barcelona
  • Dr. Juan Fernández Recio, Group Leader, Barcelona Supercomputing Centre
  • Dr. Victor Guallar, Group Leader, Barcelona Supercomputing Centre
  • Dr. David Torrents, Group Leader, Barcelona Supercomputing Centre
  • Dr. Roderic Guigó, Group Leader, CRG
  • Dr. Cedric Notredame, Group Leader, CRG
  • Dr. Yogi Jaeger, Group Leader, CRG
  • Dr. Gian Gaetano Tartaglia, Group Leader, CRG

Organisational Structure

The structure of the Department and the technology platforms enables coverage of the entire field of computational biology, from atomistic detail to holistic views of the entire ecosystem. The Groups integrate different independent researchers, led by senior scientists who work in different aspects of computational biology. The Department is composed of 4 research groups and 2 research platforms:

Structure of the Life Sciences Department of BSC-CNS

BSC-CNS research groups Electronic and Atomic Protein Modelling (EAPM), Protein Interactions and Docking (PID) and Computational Genomics (CG), the Molecular Modelling and Bioinformatics (MMB) and the Experimental Bionformatics Laboratory (EBL), jointly run by BSC-CNS and IRB Barcelona, and the Computational Node (CN) of the National Institute of Bioinformatics, jointly run by BSC-CNS and INB.

EU & National Projects

Highlights among 2014 projects include:

  • ERC Advanced Grant PELE, a project to develop a software platform for "a la carte" drug design
  • Collaboration with CETEMMSA to design bio-ink
  • TransPLANT, an European project to develop a trans-national infrastructure for plant genomics
  • ProCoGen, a European project to study confiner genomics
  • BLUEPRINT, a European initiative to study haematopoietic epigenomes
  • eDRUG: the ERC market Proof-of-Concept for PELE
  • INDOX, a collaboration with Anaxomics to improve the design of industrial enzymes
  • Marató TV3, to discover new inhibitors of the glutamate transporter

Scientific Output

For additional information, please see the Detailed Report of Research Activities 2014 for the Life Sciences Department.

The Life Sciences Department defines a unique environment that combines very active groups working in computational biology with top supercomputing and experimental resources. The research efforts can be classified into four main areas:

  • Research in Target & Drug Discovery: Developing new tools for the pharmaceutical industry.
  • Research in Genomics & System Biology: Understanding the origin of diseases and infection mechanisms.
  • Research in BioSupercomputing: Improving the use and access of supercomputing and database resources in Life Sciences.
  • Basic Research in BioPhysics: Discovering the mechanisms of biological systems at the molecular scale.

Organised Events:

In 2014 the Department organised the Amber Workshop in collaboration with Prof Ross Walker (UCSD) and Prof Adrian Roitberg (U Florida) and with the support of NVIDIA and the BSC Severo Ochoa Centre of Excellence program. Together with CRG and IRB Barcelona, the Department organised the Joint Programme retreat and the DNA retreat.

Research Groups

Molecular Modelling and Bioinformatics (MMB) Group

The Group's long term objective is to understand the behaviour of living organisms by means of theoretical models, whose roots are anchored in the basic principles of physics and chemistry. With this general aim the Group works with different methodologies, from mining of biological databases to classical dynamics and quantum chemistry calculations. The use of this wide range of methodologies allows the exploration of a wide range of problems, from drug design to genome analysis. Special emphasis is placed on connecting basic interactions with global properties of biological systems.

Electronic and Atomic Protein Modelling (EAPM) Group

The Electronic and Atomic Protein Modelling Laboratory is devoted to the development of computational algorithms to advance in the understanding of protein’s biochemistry and biophysics. For these purposes, the Group applies and develops two different sets of techniques: classical and quantum simulations.

Protein Interaction and Docking (PID) Group

The Group's main research focus is the study of protein interactions at the molecular level. Proteins do not act alone but through the formation of specific complexes with other proteins and biomolecules. Understanding the process of protein association is important not only to increase basic knowledge of essential life processes at molecular and cellular level, but also for biomedical and therapeutic applications. The key challenge undertaken by the Group is the development of new computer tools for the modelling of protein interactions, and the large-scale application with the help of high-performance computing resources.

Computational Genomics (CG) Group

The aim of the Computational Genomics Group is to investigate different processes of the biology of genomes and to contribute to the understanding of how the sequence and the structure of these macromolecules determine their basic functions. The research lines focus on deciphering the code and the mechanisms that control when and where genes are expressing their function in the cell. The Group has developed tools and strategies for the identification and classification of gene regulatory regions to study their function, their evolution and their role in the adaptation of organisms to their environment. The Group is also interested in determining how modifications and alterations of the sequence are directly responsible or confer susceptibility to certain diseases. This is done through the application of systems biology approaches and sequence analysis strategies involving large DNA sequencing efforts to understand the causes and the evolution of complex pathological processes, such as type 2 diabetes, anaemia, and even the immunological rejection of transplanted liver. Simultaneously, the Group is developing tools for the analysis of the cancer genome in the context of the Cancer Genome Project to identify somatic mutations, with particular interest in those affecting regulatory regions. The Group also engaages in collaborative efforts within high impact projects related to the assembly and the primary analysis of genomes and metagenomes.


The National Institute of Bioinformatics is a research platform funded by the Instituto de Salud Carlos III with the aim of giving support to Bioinformatics groups related to Spanish Genomic and Proteomics projects. The Institute has a nodal structure distributed among the most important bioinformatics research groups in Spain. BSC-CNS Life Sciences program hosts the Computational Bioinformatics node of INB (INB-GN6). The special purpose of the computational node, with the help of BSC-CNS computational resources and expertise, is to provide access to biological databases, both generic and related to supported projects, and to develop web services and applications covering a broad range of analysis software.

Experimental Bioinformatics Laboratory (EBL) Platform

The Experimental Bioinformatics Lab (EBL) is part of the collaborative research program between IRB Barcelona and BSC-CNS. The EBL is devoted to experimentally verify in silico models performed by computational scientists in the areas of systems biology (protein-protein interaction networks) and genome regulation. Experimental functional genomics techniques (e.g. high-throughput yeast-two-hybrid screening or genome-wide nucleosome position mapping) in combination with biochemical and cell biology methods are implemented.

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