Results about: computational models
The international team achieved it by discovering the rules behind a type of protein structures that are essential for the interaction between proteins and small molecules
IRB Barcelona researcher, Enrique Marcos, is the first author of the study published today in Science
A bioinformatics analysis of pairing 64 drugs used to treat breast cancer allows researchers at IRB Barcelona to identify 10 previously untested combinations with potential to tackle resistance to breast cancer treatment.
In spite of the many drugs available to treat breast cancer, resistance continues to be a problem.
Scientists at the Institute for Research in Biomedicine (IRB Barcelona) and the KTH Royal Institute of Technology in Stockholm develop a new method that predicts the way in which proteins move to exert their biological functions.
They have demonstrated that protein movement is governed by the general shape of these molecules, thereby providing new data on how proteins work—a key step for drug development.
The simulation method developed in Modesto Orozco’s laboratory allows the study—with unprecedented accuracy—of structural changes in DNA and of the interaction of DNA with proteins and drugs.
All the simulations and posterior analyses are kept in the first online tool developed to date dedicated to atomic level simulations of nucleic acids.
The platform is free of charge and available to the entire scientific community through the Spanish Institute of Bioinformatics and the European network ELIXIR-Excellerate.
In addition to other uses, the new method provides greater insight into how DNA is recognised by proteins that modify its function or by the drugs that bind to it to exert their therapeutic action, thereby furthering our understanding of the biological function of DNA.