Structural and Computational BiologyMolecular modelling and bioinformatics
ERC Advanced Grant, Professor (Biochemistry and Molecular Biology Dept. - UB)
Our research focuses on the study of molecular recognition processes of biological significance from methodological and application points of view. The main subjects addressed are the structure of non-standard nucleic acids, the dynamic properties of macromolecules, and protein-ligand and protein-protein recognition.
- Analysis of the effect of solvent in molecular recognition. Continuum methods are compared to analyse explicit solvent simulations.
- Fine-tuning of the parametrization of molecular dynamics simulations.
Studies on Small Models
- Theoretical studies of small model systems of large biological impact. This includes, among others, tautomeric and isomerism processes, stacking interactions, salt bridges, hydrogen bonding, cation-π interactions, and general mechanisms of molecular recognition.
Studies on Proteins
- We study the basis of protein interactions, including those of pharmacological importance. In addition, we develop methods to examine both protein-protein and protein-ligand recognition.
- We analyse protein flexibility using massive molecular dynamics simulations.
Studies on Nucleic Acids
- We use molecular dynamics and statistical mechanics to examine anomalous forms of nucleic acids. Particular attention is paid to the study of conformational transitions in DNA, drug-DNA interactions, and the analysis of triple helices and other structures of potential impact in antigene or antisense therapies.
- Data mining of genomic DNA to identify regions with unusual structures or unusual mechanical properties.
- Development of algorithms for the prediction of the pathological character of single nucleotide polymorphisms.
- Structural study of alternative splicing in proteins.
This group receives financial support from the following sources:
- Fundación Ramón Areces (Ramón Areces Foundation)
- Ministerio de Educación y Ciencia (MEC - Spanish Ministry of Science and Education)
- Fundación BBVA (BBVA Foundation)
- CIRIT – Generalitat de Catalunya (Interdepartmental Committee for Technological Research and Innovation)(Government of Catalonia)
- European Commission
Group news & mentions
Today Barcelona sees the start of the European three-dimensional (3D) genomics project entitled “Multi-scale complex
Various media channels have commented on the launch of a DNA simulation tool developed by Modesto Orozco’s lab at IRB Barcelona, in collaboration with several international labs.