Yielded Energy Values Research Articles

Identifying potential Alzheimer's disease therapeutics through GSK-3β inhibition: A molecular docking and dynamics approach

Emerging as a promising drug target for Alzheimer's disease (AD) therapy, glycogen synthase kinase 3β (GSK-3β) has garnered attention. This study sought to rigorously scrutinize a compendium of natural compounds retrieved from the ZINC database through pharmacodynamic experiments, employing a 1 H-indazole-3-carboxamide (INDZ) scaffold, to identify compounds capable of inhibiting the GSK-3β protein. Utilizing a multi-step approach, the study involved pharmacophore analysis, followed by molecular docking to select five promising ligands for further investigation. Subsequently, ESMACS simulations were employed to assess the stability of the ligand-protein interactions. Evaluation of the binding modes and free energy of the ligands revealed that five compounds (2a-6a) exhibited crucial interactions with the active site residues. Furthermore, various methodologies, including hydrogen bond and clustering analyses, were utilized to ascertain their inhibitory potential and elucidate the factors contributing to ligand binding in the protein's active site. The findings from MMPBSA/GBSA analysis indicated that these five selected small molecules closely approached the IC50 value of the reference ligand (OH8), yielding energy values of −34.85, −32.58, −31.71, and −30.39 kcal/mol, respectively. Additionally, an assessment of the interactions using hydrogen bond and dynamic analyses delineated the effective binding of the ligands with the binding pockets in the protein. Through computational analysis, we obtained valuable insights into the molecular mechanisms of GSK-3β, aiding in the development of more potent inhibitors.

Unraveling the mechanisms underlying lignin and xylan dissolution in recyclable biphasic catalytic systems

Despite the exceptional performance of recyclable biphasic pretreatment systems (i.e., p-toluenesulfonic acid (TsOH)/pentanol, H2SO4/butanol, and AlCl3/MTHF) in the holistic fractionation of lignocellulosic biomass (LCB), there remains a significant gap in understanding of the intricate mechanisms governing the rapid dissolution of lignin and xylan from LCB. This study conducts comparative analyses using laboratory experiments and computational simulations to gain insights into the mechanism behind removing lignin and xylan in these systems. Under identical pretreatment conditions (140 °C, 45 min), three systems exhibited distinct levels of delignification and xylan removal. TsOH/pentanol showcased the highest levels of both delignification (83.3%) and xylan removal (98.1%), followed by H2SO4/butanol (77.9% delignification and 83.0% xylan removal), and AlCl3/MTHF (73.5% delignification and 97.2% xylan removal). Lignin characterization revealed that TsOH/pentanol and AlCl3/MTHF lignin samples boasted well-preserved β-O-4 bonds (42.4/100 Ar, 40.4/100 Ar, respectively), uniform molecular weights, and <1% sugar content. This led to high yields of phenolic monomers (TsOH/pentanol, 33.9%; AlCl3/MTHF, 33.7%) after catalytic hydrogenolysis of lignin. Furthermore, mechanistic analyses revealed that the TsOH/pentanol and AlCl3/MTHF systems exhibited the most significant interaction energy formation with the lignin model (veratrylglycerol-b-guaiacyl ether) and D-xylan model due to robust hydrogen bonding interactions, yielding energy values of −2460 kJ/mol and −2385 kJ/mol, respectively. These interactions could play pivotal roles in accomplishing notable lignin and xylan extraction.

In Silico Development of Anticancer Drugs

The development of new drugs has been recognised as a complex, costly, time-consuming, and difficult enterprise. A new medication discovery via typical drugdevelopment pipeline is predicted to take around 12 years and 2.7 billion USD on average. Methods to cut research costs and accelerate the development process of new drugs has become a difficult and pressing topic for the pharmaceutical sector. Computer-aided drug discovery (CADD) has developed as a potent and promising technique for designing drugs that are quicker, cheaper, and more effective. Recently, the fast development of computational techniques for drug discovery, particularly anticancertherapies, has had a substantial and exceptional influence on anticancer medication design, as well as beneficial insights into the field of cancer therapy.This article describes docking of Crizotinib, Sunitinibmalate, and their analogues with the Anaplastic lymphoma kinase receptor.On docking with the Anaplastic lymphoma kinase receptor, Crizotinib and Sunitinibmalate yielded energy values of -9.85 and -8.25, respectively.

Carnitine palmitoyl transferase I: Conformational changes induced by long-chain fatty acyl CoA ligands

The Carnitine Palmitoyltranferase I (CPT1) catalyzes the rate-limiting step of long-chain fatty acid (LCFA) mitochondrial β-oxidation. The enzyme promotes the conjugation of LCFA with l-carnitine, which allows LCFA to enter the mitochondria matrix. The structural features involved in CPT1 and LCFA-CoA interactions have not been fully elucidated, mainly due to the absence of CPT1 crystallographic data. Previous studies reported important residues (Lys556, Lys560, and Lys561) crucial to the CPT1 mechanism. Nonetheless, these studies have not explored the LCFA bindings. Using molecular modeling strategies, we aimed to understand the conformational changes in CPT1 structure induced by LCFA-CoA. For this purpose, a tridimensional CPT1A model was built by homology modeling using CRAT protein (PBD:1t7q, resolution 1.8 Å) as a template. We simulated the CPT1 structure in the presence and absence of LCFA-CoA by molecular dynamics (MD). By applying a principal component analysis (PCA), two states of apostructure CPT1 based on CoA-Loop (688–711) were observed. In contrast, just one state was evidenced along with smaller conformational subspaces in ligand-complexed simulations using LCFA-CoA. The CoA moiety of ligands interacts with charged residues, namely Lys560, Lys556, Arg563, and Arg645. The frequency of interactions observed for each of these residues is <60% of simulation time, suggesting a dynamic profile of interactions in synergy with long-chain carbon interactions over α-I (478–492). Collectively, these features may be associated with the catalytic conformation of LCFA-CoA to CPT1a. Further calculations of free-energy for different fatty acids, such as alpha-linolenic (ALA), gamma-linolenic (GLA), and arachidonic (ARA) acids, yielded energy values ranging from −76.9 ± 15.9 to −68.5 ± 10.0 kcal mol−1. In conclusion, the present structural model and simulations provide molecular-level insights into LCFA-CoA and CPT1a interactions. These findings may help to further knowledge on the conformational changes of CPT1a induced by LCFA-CoA derivates.

Energy Value of Yield and Biomass Quality in a 7-Year Rotation of Willow Cultivated on Marginal Soil

Bioenergy plays a major role as a renewable energy source in the European Union. Solid biomass is derived mainly as wood from forests and wood processing plants. Willow plantations set up on marginal lands can be a supplementary source of wood for energy generation. This study aimed to determine the energy value of yield and the thermophysical properties and elemental composition of the biomass of 7-year rotation willow harvested on marginal soil. Three varieties and three clones were cultivated in the Eko-Salix system on three marginal soils in northern Poland: riparian, alluvial soil, classified as heavy complete humic alluvial soil (Obory); organic, peat–muck soil formed from peat (Kocibórz); very heavy mineral clay soil (Leginy). Favourable conditions for obtaining high energy value biomass were at Kocibórz and Obory with a high groundwater level. The energy value of biomass at Leginy was lower than at Kocibórz and Obory (by 33% and 26%, respectively). The Ekotur variety had the significantly highest yield energy value (217 GJ ha−1 year−1) among the varieties and clones under study. This feature at Kocibórz and Obory was 288 and 225 GJ ha−1 year−1, respectively, and 139 GJ ha−1 year−1 at Leginy. Moreover, the biomass of this variety contained less ash (1.1% d.m.), sulphur (0.03% d.m.) and nitrogen (0.28% d.m.), which is beneficial from the energy-use perspective. Notably, the yield energy value of the UWM 095 clone biomass was also high (167 GJ ha−1 year−1). This study showed that willow grown in the Eco-Salix system can be a significant source of energy contained in good-quality woody biomass.

Energy Value of Yield and Biomass Quality of Poplar Grown in Two Consecutive 4-Year Harvest Rotations in the North-East of Poland

Bioenergy accounts for 61.7% of all renewable energy sources, with solid fuels accounting for 43% of this amount. Poplar plantations can deliver woody biomass for energy purposes. A field experiment with poplar was located in the north-east of Poland on good quality soil formed from medium loam. The study aimed to determine the yield, the energy value of the yield and the thermophysical properties and elemental composition of the biomass of four poplar clones harvested in two consecutive 4-year harvest rotations. The highest biomass energy value was determined in the UWM 2 clone in the second harvest rotation (231 GJ ha−1·year−1). This value was 27–47% lower for the other clones. The biomass quality showed that poplar wood contained high levels of moisture and low levels of ash, sulphur, nitrogen and chlorine. This indicates that poplar can be grown in the north-east of Poland and that it gives a yield with a high energy value and beneficial biomass properties from the energy generation perspective.

Assessment of the Biological Resource Potential of Species of Symphytum L. in the Flora of the Kabardino-Balkarian Republic

The paper investigates ecological and biological features, chemical composition and nutritional value of the aboveground phytomass of Symphytum asperum Lepech. and Symphytum caucasicum M. Bieb. within the primary range through the example of phytocenoses of the Kabardino-Balkarian Republic. The range of S. asperum covers the foothill and middle mountain zones up to a height of 2400 m a.s.l., and S. caucasicum covers the flat and foothill zones up to 750 m a.s.l. The limiting factors for the species of Symphytum L. are moisture, nitrogen availability and acidity of the soil. In the studied ecotopes, the realized ecological niche of S. asperum and S. caucasicum is within the limits of the fundamental one. The relationship has been established between the content of nitrogen, phosphorus and potassium in the aboveground phytomass of comfrey plants and the content of humus, mobile phosphorus and exchangeable potassium in the soil of the species habitat. The accumulation of vitamin C in the aboveground phytomass depends on the height above sea level, the average temperature and the amount of precipitation during the growing season. The nutritional and energy value of phytomass, high yield and good regrow capacity of plants indicate the possibility of using S. asperum and S. caucasicum in fodder production. Since comfrey plants grow sparsely and in places difficult for farm animals to access, it is advisable to create plantations of S. asperum and S. caucasicum in the territory of Kabardino-Balkaria for multiple purposes (fodder, melliferous and medicinal).

Radio measurements of the energy and the depth of the shower maximum of cosmic-ray air showers by Tunka-Rex

We reconstructed the energy and the position of the shower maximum of air showers with energies E ≳ 100 PeV applying a method using radio measurements performed with Tunka-Rex. An event-to-event comparison to air-Cherenkov measurements of the same air showers with the Tunka-133 photomultiplier array confirms that the radio reconstruction works reliably. The Tunka-Rex reconstruction methods and absolute scales have been tuned on CoREAS simulations and yield energy and Xmax values consistent with the Tunka-133 measurements. The results of two independent measurement seasons agree within statistical uncertainties, which gives additional confidence in the radio reconstruction. The energy precision of Tunka-Rex is comparable to the Tunka-133 precision of 15%, and exhibits a 20% uncertainty on the absolute scale dominated by the amplitude calibration of the antennas. For Xmax, this is the first direct experimental correlation of radio measurements with a different, established method. At the moment, the Xmax resolution of Tunka-Rex is approximately 40 g/cm2. This resolution can probably be improved by deploying additional antennas and by further development of the reconstruction methods, since the present analysis does not yet reveal any principle limitations.

Miscanthus × giganteus as a biomass feedstock grown on municipal sewage sludge

Utilization of sewage sludge seems to be an attractive option for fertilization of bioenergy crops; therefore the objective of this study was to determine the effect of different doses of municipal sewage sludge on yields and bioenergy feedstock characteristics of Miscanthus×giganteus (Greef et Deu.). In a six-year field experiment, located on loamy clay, five doses of sludge (0, 10, 20, 40, 60MgDMha−1), two methods of plantation establishment (by rhizome divisions and micropropagation), and three dates of biomass harvesting (autumn, winter, spring) were tested in order to determine which one should be recommended in cultivation of this species.Dry matter yields of giant miscanthus increased each year and exceeded 25Mgha−1 in an optimized system within this study. It was found out that application of lower doses of sludge (10–20MgDMha−1), resulted in obtaining the highest yield of biomass. On the other hand, the content, uptake and bioaccumulation factor of macronutrients contained in the sludge increased along with increasing dose of applied biosolids. M. giganteus biomass was characterized by favorable parameters: net and gross calorific values were in the range of 16.2–16.8MJkg−1 and 17.7–18.2MJkg−1, respectively. The highest energy value of biomass yield was obtained in the case of rhizomes used for plantation establishment, especially in the treatments with 20MgDMha−1 of sludge application. Spring harvest improved quality of biomass for thermochemical conversion, but at the same time significantly (by 22%) reduced yields, whereas winter harvest resulted in biomass loss without its quality amelioration compared to the autumn one.

Use of sewage sludge in bioenergy production—A case study on the effects on sorghum biomass production

The aim of the study was to determine the effect of different doses of municipal sewage sludge (0, 10, 20, 40, 60MgDMha−1) on sweet sorghum yields and quality as well as changes in physico-chemical and biological properties of the soil. In a three-year field experiment located on loamy clay on an area designated for a landfill site, three sorghum varieties (GK Csaba, Róna 1, Sucrosorgo 506) were tested in order to determine which one exploited the yielding potential of sewage sludge.It was found out that application of the highest doses of sewage sludge resulted in the highest yield of plants biomass. Among the tested cultivars of sorghum the most productive was Sucrosorgo 506, while the GK Csaba was characterized by the lowest productivity. What is more, the differences in yields of individual varieties were correlated with the level of sewage sludge fertilization. Sucrosorgo 506 generated the highest yields of biomass after the highest doses of sludge application, the best results for the GK Csaba variety were obtained after the application of 40MgDM sewage sludge per hectare, while Róna 1 gave the highest yields after applying the smallest doses of sludge. It was also observed that the content, uptake and index of bioaccumulation of macronutrients and heavy metals contained in the sludge increased along with the increasing dose of the applied biosolids, reaching the maximum at 60MgDMha−1. Sorghum biomass was characterized by favourable net and gross calorific values, which were the highest in objects with the lowest doses of sewage sludge. The highest energy value of biomass yield was obtained in the case of the Sucrosorgo 506 variety (on average 144GJMg−1ha−1), about 32% lower energy value was found in Róna 1, while the energy value of GK Csaba biomass was by half lower in comparison to Sucrosorgo 506. Sorghum tissues bioaccumulated nitrogen and cadmium intensively, zinc, copper, and nickel—at a medium level, and potassium, phosphorous, magnesium, chromium and lead were slightly accumulated. Introduction of the higher doses of municipal sewage sludge significantly affected the physico-chemical properties and enzymatic activity of soil, decreasing its pH but increasing hydrolytic acidity, total nitrogen as well as the concentration of available macronutrients but at the same time the heavy metals content. Municipal sewage sludge contributed to an increase in the organic carbon concentration, which varied primarily due to the different doses of sewage sludge. Sewage sludge introduction also resulted in a marked increase in enzymatic activity compared to the control objects, wherein the activity of dehydrogenases, acid and alkaline phosphatase, protease as well as urease increased progressively with increasing doses of sludge.

Configuration interaction wave functions: a seniority number approach.

This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.

COMPARISON OF ENERGY CONSUMPTION IN DIFFERENT WHEAT PRODUCTION TILLAGE SYSTEMS UNDER EGYPTIAN CONDITIONS

The present research was conducted in Kafr-Abou- Shehata , Minya el Qamh, Al Sharqia Governorate , Egypt during the season 2011 – 2012 of irrigated wheat production. The aims of this research were to 1) determine the amount of inputs energy for different tillage systems. 2) Selecting the most suitable mechanized system for wheat crop production. Data was collected from three different sources: literature review, questionnaire and field measurements. Statistical analysis system program (SAS) has been used to analyze data with randomized complete block design for the three tillage systems tested in this study with three replications. The tillage systems were: (S1) Chisel plow (1stpass&2ndpass) +steel leveller wooden ridger+ mounted seed drill+ irrigation by sprinkler system +broadcasting fertilizer mechanically + hydraulic sprayer+ self-propelled mower +trailer+ stationary threshing machine, (S2) Mould board plow+ disc harrow and (S3) Disc plow+ disc harrow, the other agricultural operation were performed mechanically using the same equipment as in S1. Wheat yield parameter and energy indices (net energy gain, energy ratio, and energy productivity) were determined. There were significant differences (5% probability level) among the systems in terms of energy indices (energy ratio and net energy gain), while the value of energy productivity were not significantly differentes. Also there were significant differences (5% probability level) among the systems in terms of yield, input energy and output energy values but grain and harvest index were not significantly differentes. It was found that S1had the highest yield and S3 had the lowest. [1] Professor, Agric. Eng. Dept. Faculty of Agriculture – Cairo University. 2Associate Professor, Soils and water Dept. Faculty of Agriculture – Cairo University. 3Ph. D Student, Agric. Eng. Dept. Faculty of Agriculture – Cairo University. S1 had the highest net energy gain while S3had the lowest. S3 had the lowest energy ratio and energy productivity and S1had the highest energy ratio and S2 had the highest energy productivity. The least energy consumed For wheat produced was 5.928 MJ/fed for S2 and the highest was 6.143 MJ/fed for S3. Energy consumed in MJ/fed for tillage were 286.12, 277.17 and 305.06 for the three systems respectively. Therefore it was concluded that system S2 was the most efficient in this research.

Effect of natural antioxidants on the quality of cured, restructured goat meat product during refrigerated storage (4 ± 1 °C)

The study aimed at evaluating the effect of natural antioxidants viz. sodium ascorbate (500ppm) and alpha tocopherol acetate (10ppm) on physico-chemical, sensory and microbiological qualities of restructured goat meat product. Water activity of the cured restructured goat meat product containing sodium ascorbate was lower (P<0.05) than with alpha tocopherol. Textural features were not affected by the antioxidant treatment except adhesiveness which differed (P<0.05) in restructured goat meat product made with tocopherol acetate. The pH, product yield, proximate composition and caloric energy values of restructured goat meat product were comparable among treatments. Color attributes of restructured goat meat product were improved due to use of antioxidants. Free fatty acid values were higher (P<0.01) in the control product throughout the storage period. Natural antioxidants significantly reduced the lipid oxidation and free fatty acid value. Microbial counts were not affected by antioxidant treatment. Coliforms and Staphylococcus aureus were found occasionally during the refrigerated storage period. Trained scientists evaluated the product and sensory attributes like appearance and flavor were improved by antioxidant treatment. The results of the study revealed that restructured goat meat product can be safely stored for 20 days at refrigeration storage (4±1°C) by use of natural antioxidants.

Mechanical Properties of AISI 316L Austenitic Stainless Steels Welded by GTAW

In this study, AISI 316 L types of austenitic stainless steels are welded by GTAW (gas tungsten arc welding) using 430L and 2209 filler metals, respectively. Mechanical properties of 316L austenitic stainless steel weldments, such as tensile properties, hardness and impact properties are determined. GTA weld microstructures are presented by optical microscopy with 1000X magnifications of weld metal region. The values obtained for ultimate tensile strength, yield strength and percentage of elongation for the welded joints are compared to the data obtained. From this investigation, the result shows that the yield, tensile strength and impact energy values of 316L stainless steels welded by GTAW using 2209 filler metal is superior compared to 430L filler metal.

Effect of micellar environment on charge transfer dye photophysics

Abstract This paper reports a detailed comparative study of the effect of cationic (cetyltrimethylammonium bromide (CTAB)) and non-ionic (Tweens (TW-20 and TW-80)) micelles on the ICT (intra/intermolecular charge transfer) state of 1, 8-naphthalimide (NAPMD) by using steady state and fluorescence time-resolved spectroscopy. NAPMD forms anion in aqueous solution by intermolecular charge transfer. NAPMD interacts electrostatically with the CTAB and forms complexes with the CTAB positive polar heads. This complexation causes dimerization of anionic NAPMD monomers in the ground state in the presence of CTAB micelle even at lower concentrations. Strong emission quenching inside CTAB is considered due to two factors; complexation of anionic NAPMD with CTAB and presence of bromide ion in CTAB compared to other micelles. The anionic NAPMD interacts with the non-ionic micelles by hydrogen bonding depending on the hydroxyl values of the Tween micelles, thus presenting a new approach towards solubilization of anionic dyes in non-ionic micelles. Comparing the quantum yield, quenching constant, binding constant and free energy values it is evident that anionic NAPMD solubilization is higher in non-ionic micelles than in cationic micelle. Higher adsorption is observed to take place in TW-20 compared to TW-80.

One-stage H2 and CH4 and two-stage H2+ CH4 production from grass silage and from solid and liquid fractions of NaOH pre-treated grass silage

Abstract In the present study, mesophilic CH4 production from grass silage in a one-stage process was compared with the combined thermophilic H2 and mesophilic CH4 production in a two-stage process. In addition, solid and liquid fractions separated from NaOH pre-treated grass silage were also used as substrates. Results showed that higher CH4 yield was obtained from grass silage in a two-stage process (467 ml g−1 volatile solids (VS)original) compared with a one-stage process (431 ml g−1 VSoriginal). Similarly, CH4 yield from solid fraction increased from 252 to 413 ml g−1 VSoriginal whereas CH4 yield from liquid fraction decreased from 82 to 60 ml g−1 VSoriginal in a two-stage compared to a one-stage process. NaOH pre-treatment increased combined H2 yield by 15% (from 5.54 to 6.46 ml g−1 VSoriginal). In contrast, NaOH pre-treatment decreased the combined CH4 yield by 23%. Compared to the energy value of CH4 yield obtained, the energy value of H2 yield remained low. According to this study, highest CH4 yield (495 ml g−1 VSoriginal) could be obtained, if grass silage was first pre-treated with NaOH, and the separated solid fraction was digested in a two-stage (thermophilic H2 and mesophilic CH4) process while the liquid fraction could be treated directly in a one-stage CH4 process.

Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X‐ray crystallography, microcalorimetry, and molecular dynamics simulations

Specific antibodies interfere with the function of human tumor-associated carbonic anhydrase IX (CA IX), and show potential as tools for anticancer interventions. In this work, a correlation between structural elements and thermodynamic parameters of the association of antibody fragment Fab M75 to a peptide corresponding to its epitope in the proteoglycan-like domain of CA IX, is presented. Comparisons of the crystal structures of free Fab M75 and its complex with the epitope peptide reveal major readjustments of CDR-H1 and CDR-H3. In contrast, the overall conformations and positions of CDR-H2 and CDR-L2 remain unaltered, and their positively charged residues may thus present a fixed frame for epitope recognition. Adoption of the altered CDR-H3 conformation in the structure of the complex is accompanied by an apparent local stabilization. Analysis of domain mobility with translation-libration-screw (TLS) method shows that librations of the entire heavy chain variable domain (V(H)) decrease and reorient in the complex, which correlates well with participation of the heavy chain in ligand binding. Isothermal titration microcalorimetry (ITC) experiments revealed a highly unfavorable entropy term, which can be attributed mainly to the decrease in the degrees of freedom of the system, the loss of conformational freedom of peptide and partially to a local stabilization of CDR-H3. Moreover, it was observed that one proton is transferred from the environment to the protein-ligand complex upon binding. Molecular dynamics simulations followed by molecular mechanics/generalized Born surface area (MM-GBSA) calculations of the ligand (epitope peptide) binding energy yielded energy values that were in agreement with the ITC measurements and indicated that the charged residues play crucial role in the epitope binding. Theoretical arguments presented in this work indicate that two adjacent arginine residues (ArgH50 and ArgH52) are responsible for the observed proton transfer.

An investigation into the energy use in relation to yield of rice (Oryza sativa) in Assam, India

Abstract Energy use scenario and resulting rice yield of 576 farms belonging to six agroclimatic zones of Assam, India were investigated. Input energy from eight distinct sources, viz ., human, animal, diesel, commercial chemical fertilizer, farm yard manure (FYM), seed, pesticide chemical and machinery were determined on the basis of collected data and using standard procedure. Based on the power sources used and application of commercial chemical fertilizer, four categories of farms were delineated: (i) animal power without commercial fertilizer (APNF), (ii) animal power with commercial fertilizer (APF), (iii) mechanical power without commercial fertilizer (MPNF) and (iv) mechanical power with commercial fertilizer (MPF). The best-fit curve of energy versus yield indicated that use of commercial chemical fertilizer and mechanical power resulted in higher rice yield at higher level of input energy. Moreover, as the use of energy increased the yield increased up to maxima and then declined at higher levels of energy. This was observed in all four categories of farms with variation in yield–energy values. The average values of energy input (MJ ha −1 ) and corresponding yield (kg ha −1 ) for the APNF, APF, MPNF and MPF type of farms were (5220, 1980); (9050, 3170); (5100, 2360) and (8320, 3800), respectively. Renewable energy dominated the rice cultivation in Assam contributing more than 50% of the total input energy with the exception of MPF category of farm where share of renewable and non-renewable were found to be almost equal. Among the farm operations, tillage was the highest energy consuming operation followed by threshing, harvesting and transplanting for all four categories of farms. However, it was observed that rice yield was not positively correlated with tillage energy.

Semiempirical calculation of the fine-structure parameters for np 5 n′p configurations

The fine-structure parameters are calculated semiempirically in the intermediate coupling scheme for the np 5 n′p configurations of rare gas atoms and a number of ions. The calculation is based on the two-electron matrix of the energy operator, which takes into account, along with the electrostatic interaction, all magnetic interactions. Diagonalizing the energy matrix with the calculated values of the fine-structure parameters yields energy values exactly coinciding with the experimental data, as well as the coupling coefficients and the gyromagnetic ratios. The results obtained are compared with the available literature data.

Using a Hydrophobic Contact Potential to Evaluate Native and Near-native Folds Generated by Molecular Dynamics Simulations

There are several knowledge-based energy functions that can distinguish the native fold from a pool of grossly misfolded decoys for a given sequence of amino acids. These decoys, which are typically generated by mounting, or “threading”, the sequence onto the backbones of unrelated protein structures, tend to be non-compact and quite different from the native structure: the root-mean-squared (RMS) deviations from the native are commonly in the range of 15 to 20 Å. Effective energy functions should also demonstrate a similar recognition capability when presented with compact decoys that depart only slightly in conformation from the correct structure (i.e. those with RMS deviations of ∼5 Å or less). Recently, we developed a simple yet powerful method for native fold recognition based on the tendency for native folds to form hydrophobic cores. Our energy measure, which we call the hydrophobic fitness score, is challenged to recognize the native fold from 2000 near-native structures generated for each of five small monomeric proteins. First, 1000 conformations for each protein were generated by molecular dynamics simulation at room temperature. The average RMS deviation of this set of 5000 was 1.5 Å. A total of 323 decoys had energies lower than native; however, none of these had RMS deviations greater than 2 Å. Another 1000 structures were generated for each at high temperature, in which a greater range of conformational space was explored (4.3 Å average RMS deviation). Out of this set, only seven decoys were misrecognized. The hydrophobic fitness energy of a conformation is strongly dependent upon the RMS deviation. On average our potential yields energy values which are lowest for the population of structures generated at room temperature, intermediate for those produced at high temperature and highest for those constructed by threading methods. In general, the lowest energy decoy conformations have backbones very close to native structure. The possible utility of our method for screening backbone candidates for the purpose of modelling by side-chain packing optimization is discussed.