Interaction Energy Based Protein Structure Networks

The three dimensional structure of a protein is formed and maintained by the noncovalent interactions among the amino acid residues of the polypeptide chain These interactions can be represented collectively in the form of a network So far such networks have been investigated by considering the connections based on distances between the amino acid residues Here we present a method of constructing the structure network based on interaction energies among the amino acid residues in the protein We have investigated the properties of such protein energy based networks (PENs) and have shown correlations to protein structural features such as the clusters of residues involved in stability formation of secondary and super secondary structural units Further we demonstrate that the analysis of PENs in terms of parameters such as hubs and shortest paths can provide a variety of biologically important information such as the residues crucial for stabilizing the folded units and the paths of communication between distal residues in the protein Finally the energy regimes for different levels of stabilization in the protein structure have clearly emerged from the PEN analysis

Temperature dependent free energy surface of polymer folding from equilibrium and quench studies

Langevin dynamics simulation studies have been employed to calculate the temperature dependent free energy surface and folding characteristics of a 500 monomer long linear alkane (polyethylene) chain with a realistic interaction potential. Both equilibrium and temperature quench simulation studies have been carried out. Using the shape anisotropy parameter (S) of the folded molecule as the order parameter, we find a weakly first order phase transition between the high-temperature molten globule and low-temperature rodlike crystalline states separated by a small barrier of the order of k(B)T. Near the melting temperature (580 K), we observe an intriguing intermittent fluctuation with pronounced ``1/f noise characteristics'' between these two states with large difference in shape and structure. We have also studied the possibilities of different pathways of folding to states much below the melting point. At 300 K starting from the all-trans linear configuration, the chain folds stepwise into a very regular fourfold crystallite with very high shape anisotropy. Whereas, when quenched from a high temperature (900 K) random coil regime, we identify a two step transition from the random coiled state to a molten globulelike state and, further, to a anisotropic rodlike state. The trajectory reveals an interesting coupling between the two order parameters, namely, radius of gyration (R-g) and the shape anisotropy parameter (S). The rodlike final state of the quench trajectory is characterized by lower shape anisotropy parameter and significantly larger number of gauche defects as compared to the final state obtained through equilibrium simulation starting from all-trans linear chain. The quench study shows indication of a nucleationlike pathway from the molten globule to the rodlike state involving an underlying rugged energy landscape. (C) 2010 American Institute of Physics. doi:10.1063/1.3509398]

Energy for the Developing World

Described are methods which can be used by developing countries to affordably obtain the energy without ruining the environment. The approaches mix efficient end-use technologies with modest increases in generating capacity. (CW).

Electron energy loss spectroscopic study of Cr(CO)6, Mo(CO)6 and W(CO)6 in the vapour phase

Electron energy loss spectra (EELS) of Cr, Mo and W hexacarbonyls in the vapour phase are reported. Most of the bands observed are similar to those in optical spectra, but the two high energy transitions in the 9·8–11·2 eV region are reported here for the first time. Based on the orbital energies from the ultraviolet photoelectron spectra and the electronic transition energies from EELS and earlier optical studies, the molecular energy level schemes of these molecules are constructed.

Energy efficiencies of end-use devices in an electro-metallurgical industry: A critical study

The inefficient use of energy in a large number of industries is slowly developing into a major energy crisis in the already power-starved Karnataka State, India. This study attempts to bring out the present inefficient pattern of energy use in an electro-metallurgical industry. It also brings out the considerable scope for energy conservation, especially by increasing the efficiency of the end-use devices used. This concept, when extended to other industries, wherein increasing efficiency of the end-use devices would provide the desired end results with small energy input. This, in turn, would result in a slower rate of energy growth as well as saving in energy use.

Analysis of energy utilization in the grain mill sector in Karnataka

Energy is a major constituent of a small-scale industry such as grain mills. Based on a sample survey of several mills spread over Karnataka, a state in India, a number of energy analyses were conducted primarily to establish relationships and secondarily to look at them in more detail. Initially specific energy consumption (SEC) was computed for all industries so as to compare their efficiencies of energy use. A wide disparity exists in SEC among various grain mills. In order to understand the disparities better, regression analyses were performed on the variables energy and production, SEC and production, and energy/SEC with percentage production capacity utilization. The studies show that smaller range industries have lower capacity utilization. This paper also examines the energy savings possible by shifting industries from the lower production ranges to the next higher range (thereby utilizing installed production capacity optimally). This leads to an overall energy capacity saving of 23.12% for the foodgrain sector and 18.67% for the paddy dehusking subgroup. If this is extrapolated to the whole state, we obtain a saving of 55 million kWh.

A structure-preserving energy function for stability analysis of AC/DC systems

Direct stability analysis ofAC/DC power systems using a structure-preserving energy function (SPEF) is proposed in this paper. The system model considered retains the load buses thereby enabling the representation of nonlinear voltage dependent loads. TheHVDC system is represented with the same degree of detail as is normally done in transient stability simulation. The converter controllers can be represented by simplified or detailed models. Two or multi-terminalDC systems can be considered. The stability analysis is illustrated with a 3-machine system example and encouraging results have been obtained.

Critical phenomena in polymer solutions: Scaling of the free energy

The thermodynamics of monodisperse solutions of polymers in the neighborhood of the phase separation temperature is studied by means of Wilson’s recursion relation approach, starting from an effective ϕ4 Hamiltonian derived from a continuum model of a many‐chain system in poor solvents. Details of the chain statistics are contained in the coefficients of the field variables ϕ, so that the parameter space of the Hamiltonian includes the temperature, coupling constant, molecular weight, and excluded volume interaction. The recursion relations are solved under a series of simplifying assumptions, providing the scaling forms of the relevant parameters, which are then used to determine the scaling form of the free energy. The free energy, in turn, is used to calculate the other singular thermodynamic properties of the solution. These are characteristically power laws in the reduced temperature and molecular weight, with the temperature exponents being the same as those of the 3d Ising model. The molecular weight exponents are unique to polymer solutions, and the calculated values compare well with the available experimental data.