During this presentation I will rapidly review the various ESRF instruments
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Philippe Carpentier, European Synchrotron Radiation Facility – Complementary tools in structural Biology at the European synchrotron
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Kresten Lindorff-Larsen – University of Copenhagen – Elucidating Structural and Folding Dynamics of Proteins by Simulations
Date: See calendar
All-atom molecular dynamics simulations provide a vehicle for capturing the structures, motions, and interactions of biological macromolecules in full atomic detail. Such simulations have, however,
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Valerie Booth – How do antimicrobial peptides really work? Adventures in NMR of whole bacteria
The mechanisms that antimicrobial peptides (AMPs) use to disrupt membranes have been studied extensively using NMR and other
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H Grubmueller – Max-Planck-Institut Goettingen – May the force be with you: Biomolecular Nanomachines and the Dynasome
9th march 2012 at 11AM at PRBB.
Proteins are biological nanomachines. Virtually every function in the cell is carried out by proteins – ranging from protein synthesis, ATP synthesis, molecular binding and recognition, selective Continue reading
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X Barril – UB – Structure-based drug design: Towards accurate predictions of thermodynamic and kinetic parameters
The combination of increased availability of structural information, major boosts in computational power and methodological developments is Continue reading
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ATTILA GURSOY – Koc University – Template Based Protein-Protein Interaction Prediction and Towards Structural Interactomes
At 11AM PRBB 20th January 2012
Protein–protein interaction networks provide valuable information in understanding of cellular functions and biological processes. Recent advances in high-throughput techniques have resulted in large
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F. Gervasio, CNIO – Understanding allosteric effects in receptor and non-receptor kinases
At 11AM PRBB 28th October 2011
Protein kinases (PK) are one of the largest and most functionally diverse protein families and are involved in
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A. Emperador, IRB – Protein flexibility in docking with discrete molecular dynamics simulations
At 11AM, 18th November, PRBB
The aim of protein-protein docking is to predict how two proteins associate to form a complex. This means
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L. Pardo, UAB – New approaches for G protein coupled receptor modulation
Oct 7th at 11AM at PRBB
G protein-coupled receptors (GPCRs) are one of the most prevailing protein families in the human genome. GPCRs are receptors for sensory
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Mark Wass CNIO, Spain – Predicting protein interactions with small ligands and with other proteins
Macromolecular interactions are central to most cellular processes. Experimental
methods generate diverse data on these interactions ranging from high throughput
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Juan Jesus Perez EQ/UPC – Assessment of peptide conformational features by computational methods and the design of peptidomimetics
Peptides are important mediators in the regulation of physiological processes of living organisms, exercising actions as agonists, antagonist or enzyme substrates and inhibitors. Moreover, they have also been successfully Continue reading
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Antonio Pineda-Lucena, CIPF, Valencia – NMR and metabolomic applications to the development of novel molecularly targeted antineoplastic agents
An increased understanding of the molecular etiology of cancer has enabled the development of novel therapies that are collectively referred to as molecularly targeted agents.
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P. Bruscolini, Univ. Zaragoza – Quantitative and Comparative Analysis of the Folding Behaviors of Proteins gpW and SH3 with a Simple Statistical Model
We propose an improved version of the simple Wako-Saito-Muñoz-Eaton model, including solvation
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Dr. Bettina Keller, FU Berlin – Unravelling the complexity of molecular kinetics: states, pathways and experimental evidence
Dr. Bettina Keller – FU Berlin
At PRBB, 11AM 3th June 2011.
Simulations of the conformational equilibrium of macromolecules typically reveal a complex network of conformational states and Continue reading
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K. Merz, Univ. Florida – How Good Do We Have to be to Solve the Protein Folding and Protein-ligand Scoring Problems?
8th April at 11AM, PRBB Computational Chemistry/Biology is now a well-established field with numerous significant successes to show for several decades of effort. Nonetheless, several challenges remain both from the computational/theoretical and experimental perspective. This talk will touch on several … Continue reading
Xavier Salvatella, IRB – Linking function to dynamics in globular, multidomain and unstructured proteins using NMR
April 15th, Xavier Salvatella, IRB, A detailed understanding of the biological function of macromolecules requires knowledge of both, their three dimensional structure and their time-dependent fluctuations. Methods to determine the structure of proteins are now well established and the static representations … Continue reading
Modesto Orozco, IRB – Theoretical description of DNA from Watson Crick duplex to chromatine
27th May at 11AM, PRBB Modesto Orozco, IRB, Barcelona DNA is a highly flexible and polymorphic structure whose theoretical representation has been a challenge since the discovery by Watson-Crick of its secondary structure. The main challenge for representation of DNA … Continue reading
Victor Guallar, ICREA-BSC – QM and MM Methods: Obtaining an Atomic and Electronic View of Nature
PRBB, 1st April 2011 Victor Guallar, ICREA-Barcelona Supercomputing Center We will present our recent method development to map electronic and atomic coordinates for complex biological processes. 1) The atomic detailed mechanism of long range conformational changes remains a great challenge. … Continue reading
Salvador Ventura, UAB – A combined experimental and theoretical approach to study protein aggregation
29th April, PRBB Salvador Ventura, UAB Protein misfolding and aggregation into amyloid structures are associated with dozens of human diseases. Recent studies have provided compelling evidence for the formation of aggregates conformationally related to those underlying such disorders in yeast … Continue reading
Carlos W. Bertoncini, IRB – Diverse structural features in protein complexes of the intrinsically disordered and amyloidogenic protein α-synuclein
4th March, PRBB Carlos W. Bertoncini, Laboratory of Molecular Biophysics. Institute for Research in Biomedicine, Barcelona, Spain The presence of intrinsically disordered regions is a very important feature of proteins involved in
I. Buch, UPF – Seeing how an inhibitor binds to an enzyme
I. Buch, UPF 25th February 2011, Xipre (Seminari 173.06-183.01) The understanding of protein-ligand binding is of critical importance for biomedical research,
H. Gutiérrez de Terán, Spain – Development and applications of a structural bioinformatics platform for the characterization of G protein-coupled receptors
to be rescheduled Speaker: Hugo Gutiérrez de Terán The new experimental structural information about the superfamily of G-Protein Coupled
L. Silviotti, UCL, UK – What single molecule recording tells us of the activation of synaptic channels: the case of glycine receptors
16th March. At PRBB room Xipre 1st floor
Speaker: Lucia Silvilotti, University College London
Organizer: Computational biophysics group, GRIB. (http://multiscalelab.org)
Glycine receptors mediate much of fast synaptic inhibition in the spinal cord. Among the Continue reading
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I. Usón, IBMB-CSIC, Spain – Computational methods to solve the crystallographic phase problem
25th March at 11AM Speaker: Isabel Usón Instituto de Biología Molecular de Barcelona (IBMB-CSIC), Barcelona Science Park, Spain Given the phase problem, determining an initial model from the diffraction data (phasing) is a bottleneck in crystallography. Ab Initio phasing of … Continue reading
A. Roitberg, U. Florida, USA – Protein Simulations at constant pH. Sometimes a pKa is not a pKa
2nd February at 12PM. At PRBB room Xipre 1st floor. Speaker: Adrian Roitberg, University of Florida. Gainesville, FL. USA Organizer: Computational biophysics group, GRIB. (http://multiscalelab.org) I will present a methodology to simulated protein dynamics and ensemble properties under a
E. Dainese, U. Teramo Italy – The modulation of the endocannabinoid system by membranes
January, 21st at 11:00 AM at PRBB room UPF (3ª planta) 300.08/350.08
Speaker: Enrico Dainese, University of Teramo, Italy.
Cellular signalling is regulated by several biochemical reactions, whose dynamics depends on changes in the fluxes of specific ligands through the containment barriers that are the
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