FULLERYT - ELIXIR OF YOUTH

Fuleryt (or fullerene C60) - allotropic variety of carbon, present in the form of spheres of nano-sized consisting of 60 carbon atoms has long been suspected of it, it may have some medicinal properties. Now scientists studying the case of the toxicity of this substance have found that it can prolong our lives twice.

The study was conducted at the University of Paris Sud, the rats were administered fuleryt. The control group maintained at the normal diet - without C60, the other was getting in addition pure olive oil, and the third to the oil fuleryt was added at a concentration of 0.8 mg / ml.

The results were a complete surprise, since the study was to see how much toxity for our body is the chemical compound. So when we found that the control group lived 22 months, the rats consuming olive 26 months, and those who received fuleryt - 42 months - scientists could not believe it.

They concluded that this effect was caused by a reduction in oxidative stress - the natural imbalance between the action of reactive oxygen species and the biological capacity for rapid detoxification of reactive intermediates or repair the damage done - which is one of the major factors in the aging of the body.

The discovery is a gigantic breakthrough - after all, who would not want to live any longer. However, this is only the first study, and pending the launch of the product, which can extend our lives may take twice as long time.

Source: ScienceDirect, wikipedia, extremelongevity, gizmodo

A NEW FORM OF CARBON, HARDEST THEN DIAMOND !

The diamond is pure carbon, with the proviso that in the interior atoms are arranged in such a way that it is the hardest substance occurring in nature. Now, chemists have succeeded in creating an entirely new form of carbon, which is so hard, that during the process of creation of carved diamond anvil.

It is a mixture of crystalline and disordered structure. It consists of a frame of carbon-60 (or fulerytu - a substance, which in the future can extend our lives even twice). Then, in the space between the hollow spheres organic solvent xylene were introduced and the pressure was applied.

At low pressure fulerytu structure remained the same, but with the increase in the blank bullets were taken to form amorphous clumps of carbon atoms. Despite this, they remained in place, forming a fairly tight mesh.

The researchers found that after using the pressure 320,000 times greater than that which prevails on the surface of the Earth, the grid does not return to its original shape.

The key to success here is mainly used solvent - because after you remove the material loses its properties. And thus there is an additional possibility - there are a lot of similar products and use them instead of the solvent xylene can give a completely different material properties.

The researchers believe that the new material should be a wide range of applications in mechanics and electronics.

Source: tgdaily

SUPER TRANSISTORS BASED ON GRAPHENE - 427 GHz !

Since the two physicists received the 2009 Nobel Prize for the invention of graphene - allotropic form of carbon consisting of a single layer of atoms of the element - are carried out extensive work on finding uses for this amazing material. I recently managed to create with it a transistor , which had a clock, a trifle , 427 GHz .

Advances in conventional silicon processors recently rests mainly on miniaturization , and some believe that the limit of their capabilities , this technology has reached a little over 10 years, giving us no choice - we have to find something new . That something was to be graphene , however, has long been working on the researchers had one major problem - it does not have the so-called . band gap ( it separates the valence band from the conduction band ) .

In other words, the electron energy range in which the material changes from an insulator in a guide - a phenomenon just switching between the two states is the basis of operation of the transistor.

Until now, scientists have tried to create an artificial band gap in graphene , but they managed it. Now researchers from the University of California, Riverside working under the direction of Guanxiong Liu decided to use the phenomenon of so-called negative resistance - which roughly lies in the fact that the current is getting into the system creates a momentary voltage drop in its interior.

Using this phenomenon , the researchers were able to create with the help of a few graphene field effect transistors ( FETs ) classical logic gates . And as expected - graphene has a very significant advantage over silicon - using only three graphene transistors can be created XOR gate ( the need for the eight silicon transistors ) which can reduce the entire system , and to the graphene transistors reach speeds of up to 427 gigahertz .

It all adds up to a system that several orders of magnitude ahead of all current processors .

It seems that soon should be able to get around Moore's Law .

Source: MIT Technology Review

REDOX REACTIONS IN BIOTECHOLOGY

In short redox reactions involve the oxidation of one compound, while reducing another.
In the concept of biological oxidation associated with combustion and decomposition of organic compounds to release energy, and indeed it is. However, the oxidation of a chemical compound is always associated with a reduction in another, and the same redox reaction does not necessarily have to be associated with the distribution of complex to simple. However, always involves a change in the oxidation state of atoms or groups of atoms, or (chemical groups). The degree of oxidation depends on the number of free electrons in an atom or chemical group. The group that gives electrons is called the reductor, and the recipient - oxidant.

In many metabolic biochemical pathways redox reactions occur in parallel to the transmission of electrons and protons in different physical locations of the cells thus generating small differences in electrical potential. Such a difference in electrical potential stimulates an electrical voltage which is used as the driving force of many chemical reactions and physical changes (electricity has been the basis of action of nerve cells and the nervous system, which controls the operation of the entire body, stimulates the active transport across biological membranes is driven powerful driving action of the protein complex in the process of synthesizing ATP synthesis chemiosmotycznej (ATPase)).

Generation and use of electrical voltage in the cell and in various organelles can be applied to complex electrical device to ground components tethered to a motherboard that separates the direction and strength of the voltage, the voltage generator (electron donor and recipient) are chemical compounds, which may not be subunits performing a task (eg ATPase), controlling the execution of tasks (enzymes and co-enzymes), or regulating the transport of protons and electrons (NAD, FAD, etc.).

SOFTWARES FOR MOLECULAR DYNAMICS CALCULATIONS

The starting point for the method of molecular dynamics (MD) is well defined microscopic description of a physical system consisting of a number of such bodies. Description of the system can be represented in the form of equations of motion of Theoretical Mechanics: Hamiltonian and Lagrangian or express directly by Newton's equations of motion. In the first two cases, the equation of motion must be previously obtained by using the well known formalisms. The method of molecular dynamics, as its name suggests, is used to calculate the property on the basis of the equations of motion, allowing you to get to test the properties of both static and dynamic.

In the molecular dynamics , it is possible to change the temperature in a controlled manner, called a simulated cooling. Apply an alternating sequence of heating and cooling system, so as to finally get frozen in some system configurations (configuration expected to achieve a low-energy).
MD method is based on , the numerical solution of equations of motion using a computer.

Softwares for molecular dynamic calculations

Among the many software packages like VEGAZ ZZ, SPARTAN, NANOENGINEER for molecular dynamics deserve a special mention include: Amber, CHARMM, GROMACS, GROMOS, NAMD, Tinker and Desmond.

DENSITY FUNCTIONAL THEORY - DFT

Density functional theory (DFT, called density functional theory) - pillar several quantum-mechanical methods, used for modeling the structure of chemical molecules or crystals. These methods are alternatives to methods based on the wave functions.
This theory assumes that all properties of a quantum system in a steady state due to the electron density of the ground state. More specifically, it is assumed that all observables are functionals unequivocal electron density of the ground state.
At steady state the potential for movement of outer electrons (the potential of the atomic nuclei or the external electrostatic potential) is independent of time. An extension of DFT for states with varying external potential, such as a sinusoidal alternating current, derived from electromagnetic wave is TDDFT (time-dependent density functional theory). DFT theory is based on two Hohenberg-Kohn theorems.
Density functional theory (DFT) calculations have been used to investigate the physical orign of the perturbation to NMR chamical shifts upon protein binding.

Softwares for Density Funtional Theory

DFT is supported by many quantum chemistry and solid state physics softwares, oftem along with other methods. Versatile sofware pakages for DFT include: the Vienna Ab initio Simulation Package (VASP), QUANTUM-ESPRESSO, ABINIT, GPAW, Gaussian and BigDFT.

MOLECULAR DOCKING

Molecular docking of a method allowing to test one molecule of molecular recognition by another, and thus provide a method for binding and binding affinity for the complex formed by two or more molecules of known structures.

In the case of the receptor protein (RB) and the ligand (L) to be the correct docking to predict how RBL complex binding at equilibrium in aqueous solution described by equation (2)

[RBL] ↔ [RB] + [L] (2)

Figure 1: Azurine-CNT complex [RBL] , receptor - Modified Carbon Nanotube [RB], ligand - Azurine [L] A measure of the stability of the resulting complex is RBL binding free energy - VGB, which is related to the affinity of binding to or otherwise association constant of the complex according to the formula:

VGB = - RT ln (Ka)

, where R - gas constant, T - temperature, and Ka - the association constant concentration equal to the ratio of concentrations of the complex RBL-free ingredients RB and L (Ka = [RBL] / [RB] [L]) .

Docking ligand to the receptor protein comprises two consecutive processes: sampling and scoring. Sampling consists of generating different conformations of ligand-receptor binding site. This is achieved by taking into account both the sampling of conformational flexibility of the ligand and the receptor protein.

Docking methods based on ligand binding and conformational sampling include: matching shapes and ligand binding site in the receptor protein, the search for systematic and stochastic algorithm. The protein conformational sampling is sometimes considered by: soft docking, molecular relaxation, taking into account the docking side chain flexibility and involving multiple conformations of the receptor. The use of evaluation functions are empirical and are based on knowledge or derived from the use of molecular mechanics force fields.

During doking, the interaction energy of the protein with the metal surface is described by three main terms: van der Waals energy described by site-site Lennard-Jones, E.LJ, interactions (which also include weak chemical binding of aromatic residues, sulfur and histidine nitrogen atoms to graphite electrode), adsorbate – metal surface,, Umds. The electrostatic term arises from surface polarization and is represented by an image-charge term.

Softwares for molecular docking

There are a lot of programs for molecular docking, both commercial and free available.
The best-known programs include: Autodock, Autodock Vina, DOCK, DockVision, GOLD, ICM, PSI-DOCK and Vegaz ZZ.