Modesto Orozco: "Simulation is the new molecular microscopy"

“I think that this year’s Nobel Prize is recognition of a whole field of research that is devoted to unraveling the molecular details of life and that is revolutionizing our knowledge of living organisms,” explains Modesto Orozco, an expert in modeling and bioinformatics at the Institute for Research in Biomedicine (IRB Barcelona). Orozco, an international authority in molecular biosimulation, together with Charles A. Laughton, at the University of Nottingham, has brought together experts in this field in Barcelona to discuss the current research. Held on 4, 5 and 6 November, this event marks the XXII Barcelona Biomed Conference, part of a programme of scientific meetings organized by IRB Barcelona and funded by the BBVA Foundation that gathers 150 specialists in a “think-tank” setting. These events are held at the “Institut d’Estudis Catalans”, in Barcelona.

Nobel experts

The research lines of the guest speakers are based on those of the Nobel Prize winners, Martin Karplus, Arieh Warshel and Michael Levitt. Jiali Gao, at the University of Minnesota, worked with Martin Karplus at Harvard, and was one of his most outstanding post-doctoral fellows, deserving mention in the “Nobel Citation”. Gao is internationally recognized for his contributions to the theory on the simulation of enyzmatic catalyses. According to Orozco, the Italian Michele Parrinello, at the Swiss Federal Institute of Technology Zurich, is the scientist who has most contributed to the development of molecular dynamics, which is the computational simulation of the physical movement of atoms and molecules. The “Car-Parrinello Molecular Dynamics (CP/MD)” method is one of the techniques most widely used to study the behavior of new materials and enzymatic activity. Parrinello is among the world’s most cited scientists and his efforts in the field are also mentioned in the “Nobel Citation”.

Helmuth Grubmuller, Erik Lindahl, Mark Samson, Gerhard Hummer, Richard Lavery, Adrian Muholan, F. Javier Luque and the other guest speakers focus on the development of codes, algorithms and molecular simulation tools in a common field that involves experts in chemistry and computational biology, structural biology, biophysics and bioinformatics, with the aim to bring about further advances in molecular dynamics for the simulation of biological systems.

“Supercomputation applied to biology is allowing us to understand how biological systems work, to understand, for example, what they are like, how they move, and how they interact with proteins, nano-machines that are in constant movement,” says Orozco. “This field has had an enormous impact on the pharmaceutical industry because it allows the rational design of drugs, instead of the traditional method of synthesizing tens of thousands of molecules chosen at random or on the basis of intuition.” In the words of the IRB Barcelona researcher, senior professor at the University of Barcelona and head of the Joint Computational Biology Programme of IRB Barcelona and the Barcelona Supercomputing Center (BSC), “these days there are very few drugs on the market that have not been through these kinds of simulation tests”.

22nd Barcelona Biomed Conference
Frontiers In Dynamics Simulations Of Biological Molecules