Mechanisms of Disease Molecular Modelling and Bioinformatics
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)
- Ministerio de Economía y Competitividad (MINECO)
- European Commission (EC), Fondo Europeo de Desarrollo Regional (FEDER), "Una manera de hacer Europa"