Learn More
A novel software (VSDMIP) for the virtual screening (VS) of chemical libraries integrated within a MySQL relational database is presented. Two main features make VSDMIP clearly distinguishable from other existing computational tools: (i) its database, which stores not only ligand information but also the results from every step in the VS process, and (ii)(More)
Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as(More)
BACKGROUND The stability of proteins is governed by the heat capacity, enthalpy and entropy changes of folding, which are strongly correlated to the change in solvent accessible surface area experienced by the polypeptide. While the surface exposed in the folded state can be easily determined, accessibilities for the unfolded state at the atomic level(More)
In this paper the results of electrical induction furnace developed in Chile are presented. The development is based on a U.S. Invention Patent No. 6,466,467, whose objective is varying the inverter frequency according the natural resonant frequency of the load, cycle by cycle. In this scenario several equipments have been built on a power range of 250 kW.(More)
A computer-based system that automates sleep studies, including sleep deprivation paradigms, is described. The system allows for total or REM-specific sleep deprivation and is based on a reliable, fast-responding, on-line state detection algorithm linked to a dependable intervention device. Behavioral state detection is achieved by dimension reduction of(More)
The production of copper in electrochemical plants requires a large amount of dc current to obtain the desired copper product output. The dc current is supplied by high-current thyristor-based controlled rectifiers. Many copper plants use rectifier systems designed with two or more similar transformer-rectifiers connected in parallel to obtain the desired(More)
The DC load current in copper electrochemical plants is normally supplied by two or four similar transformer-rectifiers connected in parallel, 6 pulses each (12 or 24 pulse systems respectively). An accurate determination of losses in transformer-rectifiers is very important, because it establishes the true value of efficiency and hence, the cost of copper(More)
Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension and intuition are key to accelerate, analyze, and propose modifications to the molecule of interest. Most(More)
  • 1