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1,3-dipolar cycloaddition of azomethine ylide to graphene sheets1. Executive Summary2.1 Structure of the program
2.2 Research Groups2.3 External Funding2.4 Training and Dissemination
2.5 External Collaborations2.5 Summary of Results2.6 Summary of Results
2.6 Summary of major Objectives for 20132.7 Summary of major Objectives for 20152. Organisation and Goal
2009 Summary of Results2010 Summary of Results2011 Summary of Results
2012 Summary of Results3.1. Structure3.10 Structural Bioinformatics and Network Biology
3.11 INB-CN3.12 Experimental Bioinformatics Laboratory3.1 Comparative Analysis of Developmental Systems
3.1 Computational Genomics3.2 Comparative Bioinformatics3.2 Electronic and Atomic Protein Modelling Laboratory
3.3 2010 Summary of Major Objectives for 20113.3 2010 Summary of major Goals3.3 2011 Summary of major Goals
3.3 2011 Summary of major objectives for 20113.3 Computational Biology of RNA Processing3.3 Laboratory of Molecular Biophysics
3.4 Computational Genomics3.4 Molecular Modelling and Bioinformatcs3.5 Electronic and Atomic Protein Modeling Laboratory
3.5 Protein Interactions and Docking3.6 Gene Function and Evolution3.6 Structural Bioinformatics and Network Biology
3.7 INB-BSC-CNS3.7 Laboratory of Molecular Biophysics3.8 Experimental Bioinformatics Laboratory
3.8 Molecular Modeling and Bioinformatcs3.9 Protein Interactions and Docking3. Research Groups & Platforms
3D Elastic Full Waveform Inversion: Toward Reflection Based Inversion3D geoelectrical characterization of geological reservoirs3D simulations of mixing in novae: the effect of the white dwarf composition and mass
4.10 DNA for biotechnological applications4.11 Transfer of dynamic information in proteins (the Betta-sheet family)4.12 The structure of DNA in the gas phase
4.13 A comparative encyclopedia of DNA elements in the mouse genome4.14 Digit patterning is controlled by a Bmp-Sox9-Wnt Turing network modulated by morphogen gradients4.1 Clinical data management. Auto-immune diseases. IMID-Kit
4.1 Electronic and Atomic Protein Modeling (EAPM) Group4.1 Molecular Modeling and Bioinformatics (MMB) Group4.1 Study of Drug Targets
4.2 Drug Design4.2 Electronic and Atomic Protein Modeling (EAPM) Group4.2 First model of Heteromeric Aminoacid Transporter (HAT)
4.2 Molecular Modeling and Bioinformatics (MMB) Group4.3 Computational Genomics (CG) Group4.3 Discovery of a new therapeutic target against Legionella
4.3 Systems pharmacology and Side Effects4.4 A model to predict the effects of chemical substances on health4.4 Protein Interactions and Docking (PID) Group
4.5 Disease-mutations Systemic Mapping (dSysMap) for analysis of human tumours4.5 Structural Bioinformatics & Network Biology (SBNB) Group4.6 INB Computational Bioinformatics Node (INB-CBN) Platform
4.6 Laboratory of Molecular Biophysics (LMB) Group4.6 Study of enzimatic mechanisms4.7 Experimental Bioinformatics Laboratory (EBL) Platform
4.7 INB-BSC-CNS4.7 SMUFIN, an innovative approach to find cancer associated mutations4.8 Comprehensive genome wide association studies using GWImp-COMPSs
4.8 Experimental Bioinformatics Laboratory (EBL) Platform4.9 Chromatin Structure4. Highlights
4. Research in Target & Drug Discovery5.1 Genome primary analysis and annotation5.1 PhD Thesis
5.1 Study of Main Drug Targets: Enzymes5.2 Epigenetics and chromatin structure5.2 Identification of New Targets
5.2 Publications5.3 Interference RNA5.3 Prediction of drug affinity/specificity
5.3 Prediction of drug affinity/specificity.5.4 Metagenomics5.4 Study of membrane proteins
5.5 Molecular Characterization of diseases5. Research in Genomics5. Scientific Output
6.1 Developing and improving tools for next-generation supercomputers6.1 Genome primary analysis and annotation6.1 Genome sequencing and annotation
6.2 Epigenetics6.2 Epigenetics and chromatin structure6.2 Protein-Protein interaction tools
6.3 Defining the Interactome6.3 Philogenetics6.4 Coarse Grained Methods
6.4 Metagenomics6.5 Data integration tools6.5 Molecular Characterization of Diseases
6.6 Virtualisation environment for Bioinformatics6.7 Genomics for personalized medicine6. Research in Biosupercomputing
7.1 Developing and improving tools for current supercomputers7.1 Improving tools for current supercomputers7.1 Studies of nucleic acids
7.1 Studies of nucleic acids a7.2 Next Generation of Supercomputers7.2 Studies of nucleic acids b
7.3 Coupling Biophysics with Biochemistry7.3 Protein-Protein Interaction Tools7.4 Defining the 3D Interactome
7.4 Studies of nucleic acids c7.5 Protein association7.5 Proteome Dynamics
7.6 Data Management, Cancer Genome Project7. Basic Research in Biophysics8.1 Studies of Nucleic Acids
8.2 Protein mechanisms of actionA Quantum Mechanical Approach To The Nucleation Process Of Calcium CarbonateA comparison of the exohedral reactivity of the endohedral metallofullerenes (EMFs) M@C2v(9)-C82 (M = Sc, Y, La, Ce, Gd, Lu, Er, Dy, Tb, Yb, Tm, Eu, Sm and Ti) in carbene addition.
A study of the supramolecular structures of a chiral regioregular poly thiophene, and the role-playing between the solvent and the metal effects on the formation of chiral aggregates.A theoretical study on the adsorption and mechanical properties of the Immunoglobulin G (IgG)Ab-initio Phase Behaviour Of Light Alkali Metals
Ab-initio calculations of thermoelectric properties in nanostructures: silicene, germanene, Si/Ge heterostructure, and two-dimensional transition-metal-dichalcogenidesAb-initio study of electronic and optical properties of metal-free dyes on ZnO substrate for dye-sensitized solar cellsAb-initio study of the magnetic behaviour in a Tm-monolayer on (110) W substrate
Ab Initio Based Polarizable Force Fields Parameterization for Ion-Water InteractionsAb Initio Molecular Dynamics Study of the Coordination properties of metal chelators relevant to the Alzheimer diseaseAb Initio Molecular Dynamics Study on Water Oxidation Catalyzed by Transition Metal Complexes
Ab initio Molecular Dynamics Simulations Of Ru-Catalyzed Olefin Metathesis ReactionsAb initio calculation of linear responses in graphene nanostructuresAb initio calculation on graphene and two-dimensional transition metal dichalcogenides for sensing applications
Ab initio metadynamics simulations of the binding of peptides to gold nanoparticlesAb initio molecular dynamics of organic ion-radical pairing in solutionAb initio molecular dynamics of photovoltaic organic self-assembled monolayers adsorbed on metal surfaces
Ab initio molecular dynamics simulations of Ru-catalysed olefin metathesis reactionsAb initio molecular dynamics study of aqueous non polar species close to a graphene sheetAb initio study of organic molecule solvation by ionic liquids
Ab initio study of organic molecule solvation in ionic liquid-water mixtures.Accelerators for HPCAccessing multiscale properties of biological systems (DNA, proteins) via large-scale atomistic molecular dynamics.
Accuracy of Density Functional Theory Techniques in Prediction of Boron Nitride Gas-Adsorbent MaterialsAccurate Methods For The Theoretical Prediction Of Polymorphic Crystalline Materials Of Technological InterestAccurate methods for the theoretical prediction of polymorphic crystalline materials of technological interest: magnetic materials having bistable properties
Activation and conversion of CO2 through novel catalysts based on Au and Cu nanoparticles supported on molybdenum carbidesAdsorption of Atomic Hydrogen on Defective Non-Stoichiometric Surfaces of Cosmic DustAdsorption of proteins on defective surfaces with large-scale molecular dynamics simulations
Air QualityAlgebraic SolversAlkane oxidation over CeO2 nanoparticles: role of defects
Allosteric regulation of the SHIP2 phosphatase by its C2 domain.Alternative Energy Resources - Computational Studies Of Metal Organic Framework Materials For Hydrogen StorageAmphipathic helices discovery on Mycoplasma genitalium glycosyltransferase structure by means of explicit membrane molecular dynamics simulations.
An Efficient Conformational Sampling Method For Homology ModellingAnalysing the parallel capabilities of HySEA multi-GPU solver. Application to the simulation of tsunamis generated by landslides.Anisotropic Heisenberg spin-glasses on the GPU
Anomalous Thermodynamic Behaviour of Calcium Fluoride Under Pressure: Superionic versus Liquid Atomic DiffusionApplication of the CASTEP Code to ab initio MD Simulations of Metal-Phthalocyanines Complexes in Solution
Approximating the Ground State of a Many-Particle Quantum System with Semi-Definite RelaxationsAssembly of large molecular complexes on metals from DFTAssesing the impact of long-term large scale climate variability on regional climate simulations
Assessment Of Supercomputing Facilities For Genomic DataAssessment Of The Limit Of Initial-condition Useful Skill In Interannual Climate PredictionAssessment of the limit of initial-condition useful skill in interannual climate prediction
Assimilation Of High Resolution Precipitation Estimates In An Ensemble Of Numerical Models In SpainAstronomy, Space & Earth SciencesAutonomic Systems and eBusiness Platforms
BRIDGE SustainaBle uRban plannIng Decision support accountinG for urban mEtabolismBSC-CNS: Year in Review
Benchmark Calculations on Few-Electron Harmonium AtomsBinding of glycosylated surfactants to concanavalin ABinding of novel activators to AMPK and theoretical study of the activation mechanism
Bingel-Hirsch additions on Endohedral Metallofullerenes. How are they affected by the metallic cluster, the strain energy and the solvent effects?Biology and Life SciencesBiomechanics
Biomedical repositioning of active compoundsBlack-holes in non-assymptotically flat spacetimesBlack hole dynamics in alternative theories of gravity
Book chaptersBridging the scales in biomolecular mechanics: membranes and coiled-coilsBuilding an improved catalog of gravitational waves from neutron star mergers
CPMD study of the crystal thermal effects on the NCBDTA magnetic crystal: Vibrational thermal effect or phase transition?CRYSCOR- a periodic Local MP2 program for electron correlation in crystals: test and benchmarks.Calculating delta-G of Associative and Dissociative Organometallic Reaction Steps: The case of Pd-Catalysts in Cross-Coupling
Calculation of the bootstrap current profile in TJ-II stellarator with NEO-MCCalculation of the thermoelectric properties of the SrZrO 3(5)/SrRuO 3(1) heterostructure and its variation with temperatureCalibrating high order finite difference methods for evolving black hole binaries
Cancer genomics and epistasis in cancerCaracterización Del Metaboloma Peroxisomal Y Origen Evolutivo (continuación)Carbon nanostructures and hydrogen production and storage by first-principles calculations and scanning probe techniques.
Cargo binding to the nuclear export receptor CRM1 studied by molecular dynamicsCatalysis modeling: cerium oxide nanoparticles supported Cu(111) as paradigm of inverted catalystsCatalysis modeling: cerium oxide nanoparticles supported on titania (cont)
Catalysis modeling: gold nanoparticles supported on yttrium modified anatase as efficient WGS and CO oxidation catalystsCatalytic mechanism of the Complex II family enzyme Succinate:quinone oxidoreductase (SQR)Characterization Of Peroxisomal Metabolome And Evolutionary Origin (CONTINUED)
Characterization Of The Conformational Free-energy Landscape Of the SH2 Tandem From ZAP-70Characterization of Cu active centers in Cu-zeolite catalysts for the selective reduction of NOxCharacterization of supramolecular host-guest cages
Characterization of the optical absorption spectrum of Cationic porphyrins stacked in DNA derivatives by means of Time Dependent Density Functional TheoryCharacterizing the non-covalent interactions at play in the molecular recognition processesCharge and Spin Transport in Topological Insulators
Charge transfer and self-assembly of molecules on modified metal surfacesChemical Evolution of the UniverseChemical functionalization of carbon-based materials through reaction with benzyne. A comparison between the (2+2) and (4+2) cycloaddition pathways.
Chemical reactions in cavities: Insight into Rhodium catalysed mechanisms and NMR studiesChemistry and Material SciencesClimate Modelling
Clusters As Building Blocks In Nanotechnology: Fragmentation And Self AssemblingClusters as building blocks in nanotechnology: fragmentation and self assemblingCoalescence Of Black Hole Binary System
Coalescence of Black Hole Binary systemCoalescence of Black Hole Binary systemsCoarse Direct Numerical Simulation Of A Low Preassure Turbine Airfoil
Coarse grained representations of protein dynamicsCollective variables from Structural Alphabets for protein model refinementCompetition between phonons and electron-hole pair excitations in ab-initio molecular dynamics simulations of gas/surface reactivity
Complete Genome Epistatic Model In Rheumatoid Arthritis With MDR Through Parallel Computing. Study Of Combinations Associated With Diagnosis And Progression Of The DiseaseComputational Biology and Bioinformatics (IMPPC)Computational Design Of New Catalysts Based On Nanoparticles
Computational Genomics (CG) GroupComputational Modeling Of Enantioselective HydrogenationComputational Modelling Of Matrix Metalloproteinases: The Full-length MMP-2 Enzyme In Aqueous Solution
Computational Modelling Of Matrix Metalloproteinases: The Full-length MMP-2 Enzyme In Aqueous Solution (revisited)Computational Modelling Of Peptide-MHC BindingComputational Modelling Of Selective C-H Activation
Computational Modelling of Polyoxoanions Adsorbed On Metallic SurfacesComputational Quantum Mechanics (Tdft)Computational Sampling Of A Cryptic Drug Binding Site In Kinase Proteins
Computational Study Of The Molecular Basis Of Allosteric Mechanisms And Its Conservation Amongst SpeciesComputational Survey Of The Unique Catalytic Properties Of Metal Organic FrameworksComputational design of new catalysts based on nanoparticles
Computational exploration of fullerene and endohedral metallofullerenes charge transfer properties for organic photovoltaic devicesComputational modeling of selective C-H activationComputational modelling of peptide-MHC binding
Computational sampling of a cryptic drug binding site in kinase proteinsComputer Applications in Science & Engineering DepartmentComputer Architecture for Parallel Paradigms
Computer Modeling to Gain an Atomistic Insight into the Energy Storage Processes Mediated by CeriaComputer SciencesConformational Studies On The Fatty Acid Amide Hydrolase By Means Of Enhanced Sampling Methods
Conformational free energy landscapes of carbohydratesConformational studies on the Fatty Acid Amide Hydrolase by means of enhanced sampling methodsConformational transitions in the ATP-lid of HSP90: Free energy insights for drug design
Constraint Satisfaction Problems: a Statistical Physics ApproachConstraints on inflationary models of the universe based on CMB dataCoupling Of Gold Catalyzed Hydrogenations And Oxidations In Single-pot Processes
Coupling WRF to a wave model through a joint sea surface roughness descriptionCoupling of gold catalyzed hydrogenations and oxidations in single-pot processesCoupling wave-current-sediment transport (ROMS-SWAN) models in a high resolution coastal area.
Cubic Molecular Nano-Containers As Selective Fullerene HostsDFT Calculation Of Defects, Electronic Structure And Reactivity In Redox-active Oxide CatalystsDFT calculation of defects, electronic structure and reactivity in redox-active oxide catalysts
DFT modeling of ethane dehydrogenation catalystsDNA-Protein Interactions: How to Distinguish Methyl-Cytosine from Cytosine?DNA Methylation
DNA Replication: Estimating the Effects And Interplay Of Solvation, Pi-Stacking, Hydrogen Bonding And SelectivityDNA replication: estimating the effects and interplay of solvation, pi-stacking, Hydrogen bonding and selectivityDNS Of The Logarithmic Layer On Turbulent Channels
DNS of the logarithmic layer on turbulent channelsData Integration toolsData Management, Cancer Genome Project
De novo design of enzymesDecoherence Effects In Topological Quantum-Computing ModelsDecoherence effects in topological quantum-computing models
Defects mediated enhancement of TiO2 photocatalysis in the visible range: understanding of the wet electron states by ab initio techniquesDefining the 3D InteractomeDesign Of Fullerene-based Materials For Photonic Applications
Design Of Ligands Able To Recognize Protein SurfacesDesign and Characterization of Advanced Photovoltaic Materials with High EfficiencyDesign of ligands able to recognize protein surfaces
Design of new catalysts for methanol synthesis: performance of Au/TiCDetailed Report of Research Activities 2009Detailed Report of Research Activities 2009 for the CASE Dept.
Detailed Report of Research Activities 2009 for the Earth Sciences Dept.Detailed Report of Research Activities 2010Detailed Report of Research Activities 2010 for the CASE Dept.
Detailed Report of Research Activities 2010 for the Earth Sciences Dept.Detailed Report of Research Activities 2011Detailed Report of Research Activities 2011 for the CASE Dept.
Detailed Report of Research Activities 2011 for the Earth Sciences Dept.Detailed Report of Research Activities 2012Detailed Report of Research Activities 2012 for the CASE Dept.
Detailed Report of Research Activities 2012 for the Earth Sciences Dept.Detailed Report of Research Activities 2013Detailed Report of Research Activities 2013 for the CASE Dept.
Detailed Report of Research Activities 2013 for the Earth Sciences Dept.Detailed Report of Research Activities 2013 for the Life Sciences Dept.Detailed Report of Research Activities 2014
Detailed Report of Research Activities 2014 for the CASE Dept.Detailed Report of Research Activities 2014 for the Life Sciences Dept.Detailed Report of Research Activities for Life Sciences 2009
Detailed Report of Research Activities for Life Sciences Department and Join BSC-IRB program 2009Detailed Report of Research Activities for Life Sciences Department and Join BSC-IRB program 2010Detailed Report of Research Activities for Life Sciences Department and Join BSC-IRB program 2011
Detailed Report of Research Activities for Life Sciences Department and Joint BSC-IRB program 2011Detailed Report of the Joint BSC-IRB program 2011Detailed Report of the Joint BSC-IRB program 2012
Determination Of Native Ensembles For Proteins Using Ensemble Restrained SimulationsDetermination of native ensembles for proteins using ensemble restrained simulationsDevelopement and validation of a parallel solver for turbulent fluid-structure interaction problems
Developing and improving tools for current supercomputersDeveloping and improving tools for next generation supercomputersDevelopment And Consolidaton Of Geo-Spatial Sustainibility Services For Adaptation Of Environmental And Climate Change Urban Impacts (Decumanus)
Development Of Surface Inhibitors That Target The Androgen Receptor As Drugs For The Treatment Of Prostate CancerDevelopment of novel treatments for myotonic dystrophy: in vivo drug discoveryDevelopment of surface inhibitors that target the androgen receptor as drugs for the treatment of prostate cancer
Development of the GPGPU generation of DNS codes.Dielectric Losses Caused by Jahn-Teller Phonons in LaCoO3 Perovskite NanoparticlesDiffusion Monte Carlo simulation of quantum gases and solids.
Dimensionality And Quantum Confinement In P-type And N-type Semiconductor Nanomaterials: A First-principles Study Based On The PARSEC CodeDirect Numerical Simulation Of A Turbulent Plane Impinging Jet At Re-number Up To 30000Direct Numerical Simulation Of Turbulent Flows In Bodies Of Revolution Using Unstructured Meshes. Flow Past A Sphere
Direct Numerical Simulation Of Turbulent Flows In Complex Geometries Using Unstructured Meshes. Flow Around A Circular CylinderDirect Numerical Simulation Of Turbulent Natural Convection Flows In Enclosed CavitiesDirect Numerical Simulation of stabilised jet flames.
Direct Numerical Simulation of turbulent flows in bodies of revolution using unstructured meshes. Flow past a sphereDirect Numerical Simulation of turbulent natural convection flows in enclosed cavitiesDirect Numerical Simulations of channel flows with regime transition due to coalescence in gas liquid bubbly flows.
Direct numerical simulation of a high-Reynolds-number homogeneous shear turbulenceDirect numerical simulations of Taylor-Couette flow for the Princeton experimental setup.Disconnected contributions for the eta' and the nucleon form factors from GPU's
Disconnected contributions for the nucleon form factors from GPUsDiscovery Of Patterns Of Transcriptional Dysregulation In CancerDisorder-Induced Order In Continuous Symmetry Systems
Diversity, distributions and function in aquatic microbes investigated with next-generation sequencing technologiesDiversity and evolution of marine microbial communities investigated using high throughput DNA sequencing technologies (metagenomics, genomics & phylogenomics)Downscaling Dinámico De Predicciones Estacionales Mediante Modelos Globales De Alta Resolución
Driving mechanisms of covalent and chiral self-assemblies of organic molecules on metal surfacesDrug DesignDrug Repositioning
Drug Side-effectsDust Effects on the Spectral Energy Distribution of GalaxiesDye-Sensitized Solar Cells: Model Quantum Simulations Of The Electrode Structure And Dye-Electrode Interactions
Dye-sensitized solar cells: model quantum simulations of the electrode structure and dye-electrode interactionsDynamic Downscaling of Seasonal Prediction Using High-Resolution Global ModelsDynamic structure factor of Bulk Metallic Glasses determined by Molecular Dynamics simulation
Dynamics and formation processes of defect complexes in magnesium oxide from first-principles order-N simulationsDynamics of turbulent transport in tokamaks and stellaratorsEXPLORATION OF LONGITUDINAL INTERACTIONS IN ASSEMBLED BACTERIAL FTSZ USING MOLECULAR DYNAMICS
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