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Details of The Blue secrets Gene

"In 1993, when they have arrived to laboratory IBM of Zurigo were studied on supercomputer arranges to molecular level you form you to the maximum from 50 atoms. Now we leave from the principles first on atom systems 5mila. Recentamente on our Blue Gene I have worked on 20mila atoms. In order to say it in simple way today the systems it simulates to you are immensely more realistic ". Alexander Curioni, 39 years, from ten works in a group of search dedicated to the Computational Biochemistry and Materials Science.

In other words he resolves some between the most complex problems legacies to science of the materials and studies as to apply the methodologies of search tied to the calculation in parallel to other fields of the knowledge. The passage from 50 to 5mila atoms gives the sense of what it happens to Zurigo. The power of calculation of the supercomputers in order to simulate a atomistico system, that is whichever material, whichever molecule, having like departure point one idea of the structure of this molecule and solo the fundamental laws of physics and the quantistica mechanics. All that thanks to Blue Gene. From ten Zurigo years it is the house of supercomputer IBM that gives four consecutive years maintains its position to the apex of the directory of the Top500 Supercomputer. "But it is solo from 2005 that we are in a position to replying the behavior of complex a biological system completamenta from principles first. That - specifies Curioni - it means to resolve for every molecule the heaviest equation of Schöredinger that is one of the more discovered important of physics and in particular of the quantistica mechanics ".

Here as it happens: part from an atomic structure, from is passed here to the equation of Schöredinger for electrons. They are in a position to measuring the forces that act on atoms given that distribution electronic and therefore to understand as the molecule evolve and is behaved in the time. In the field of science of the life, as an example, the given behavior of one is simulated protein situated assets and many molecules. The mission is to simulate like the molecule is attacked to the situated assets in order to block the protein and therefore to have a therapeutic effect. Currently, the scientists of IBM explain, are the many methods that are applied to these types of studies but the greater part is much fast but little it takes care of to you. A slower but preciser calculation concurs than to reduce the risk of error of a compound.

Simulation of this type, with this degree of precision has begun to having replies in last the three years, for the development of the algorithms and the optimal implementazione, blots some scalabili. "Blue Gene - the Italian scientist explains with pride - has demonstrated one balanced, scalabile one machine much: regarding the technology standard more the number of processori is increased and more they increase to the performances with performance three higher times ". That it means that from "an academic" impact, the supercomputers are ready to show oneself on the business. Nestlè, as an example, has knocked to the doors of Zurigo in order to try to understand the mechanisms of degradation of the aroma of the coffee, with the Ford instead has been attempted to understand like happens the corrosion of the aluminum. A study particularly interesting is that junior clerk to the fluidodinamica. Legacies to the takeoff of the airplanes are analyzed to the turbulence processes. "the objective - Curioni explains - is that one to optimize the analysis of the vortices that are created when an airplane leaves the earth.

Until they do not come destroyed these vortices, the vehicles in tail to the airport cannot leave. The duration of these perturbations is tied to the takeoff angle, in the sense that more is low the angle and more the turbulence has short life. However, an airplane that flies low increases the pollution, for which it is necessary to find to level of design and angle of takeoff an just compromise in order to reduce al same time the effects on the houses near the airport and the times of wait. The calculations are complex, are necessary to virtualizzare every particle and solo a powerful calculating knows to describe what it happens to the takeoff. An other plan that sees I use it of Blue Gene is legacy to astrophysics. In place of a great antenna they are studying I use it of 10mila installed on a hundred of kilometers.

The data come sent to the computer that in real time intercrosses the surveys for giving shape to imagines only ". But the applications more interesting are currently those in medical field. Today one is in a position to studying dynamics of an organ. Before it came made in mechanical way, hour can be simulated of the behavior to leave from muscular fibers, from the motion of the single ones lamelle. Along this I furrow takes to life the Checkmate plan, a plan in which IBM and the Scripps research institute they lead advanced biological searches on the virus influences them. Emmanuel Delamarche, since works the beginning to this plan: "the collaboration is studied in order to preview the way in which the virus they will change in the course of the time, using technical advance predittive based on systems of calculation to high performances, which the supercomputer BlueGene". The scientist of IBM explains that to anticipate the mutations of the virus of able possible the avian infuence he means to simulate the ten to the quarter varying to berth itself to the human receivers and therefore to the cells. These data come intercross to you with the bookcase of the Scripps Resarch Institute that comprises ten to ninth various antibodies. "the objective - Delamarche explains - is naturally to anticipate the possible evolutions of the virus lethal for the man. So as to to develop in time the vaccine in order to avoid one pandemic ".

The advantage of the simulations based on computer is that, being virtual, they do not involve the problems intrinseci of the experiments of laboratory, which the effects of the preparation conditions, the purity of compounds or the presence of parasitic reactions. The aspect more important is that, with the simulations, it is possible to follow that that they are making single atoms. Just for this, paradoxicalally, the best ones turn out to you obtain just when the supercomputer studies the supercomputer. That is when the materials are analyzed that serve in order to increase the performances of the chip. It is the case of hafnium dioxide, a new material to use in a crucial part of the transistor, famous like the gate dielectric of, than - with the currently used materials - the possibility for the field limits to hold the step with the Law of Moore (the performances of the processori, and the number of relative transistor to it, doubles every 18 months).

For before the time, Curioni explains, is resolutions to clearly acquire a picture of base physics that governs the behavior electrical worker of hafnium dioxide when it is stirred to the silicon. For this study, they have been uses 50 various silicati models you of of hafnium, materials that are formed when mischiano hafnium silicon and oxides. These models contain until 600 atoms and approximately 5mila electrons. A single calculation of the dielectric constant has been realized in single five days of time of calculation on two supercomputer Blue Gene/L to two rack (4096 processori). In order to calculate the complete simulation for all the 50 models (approximately 250 days on Blue Gene), the most powerful PC laptop would employ 700 years.