The electronic effects in supramolecular systems are a great challenge for computational chemistry, and the understanding of ligand-protein interactions driven by halogen bonds can be limited by molecular mechanics point of view. In fact, the variations of the halogen bond acceptors, such as an aromatic ring and electrons lone pairs, restrict the classical approximations even more. Our work enhances the statement that halogen bonds are led mainly by orbital interactions via σ*. Nonetheless, we have pointed a straight relationship between the maximum ESP value on the σ-hole and the LUMO energy levels of the halogen bond donor. In line with this scenario, the current work introduces a new promising empirical potential based on quantum parametrizations able to describe general halogen bonded systems. The new parameters allow force fields to detect variations on the molecular electronic structure of halogenated organic compounds to improve the description of fluorine, chlorine, and bromine in halogen bonds.

Stacking interactions between substituted buckybowls (corannulene and sumanene) with fullerenes (C60 and C70) were studied at the B97-D2/TZVP level of theory. Corannulene and sumanene monomers were substituted with five and six Br, Cl, CH3, C2H, or CN units, respectively. A comprehensive study was conducted, analyzing the interaction of corannulenes and sumanenes with several faces of both fullerenes. According to our results, in all cases substitution gave rise to larger interaction energies if compared with those of unsubstituted buckybowls. The increase of dispersion seems to be the main source of the enhanced binding, so an excellent correlation between the increase of interaction energy and the increase of dispersion contribution takes place. One of the noteworthy phenomena that appears is the so-called CH···π interaction, which is responsible for the strong interaction of sumanene complexes (if compared with that of corannulene complexes). This interaction also causes the substitution with CH3 groups (in which one of the H atoms points directly to the π cloud of fullerene) to be the most favorable case. This fact can be easily visualized by noncovalent interaction plots.

The objective of this study was to determine the chemical and energy composition of spirulina (Spirulina platensis), the nutrient metabolizability coefficients, and the values of apparent metabolizable energy (AME) and the apparent metabolizable energy corrected for nitrogen balance (AMEn) in broilers. A digestibility trial was carried out by using total excreta collection method, with 90 Cobb 500 lineage chicks, with initial weight of 256 ± 5 g at 11 days of age. Birds were allotted in metabolic cages for 10 days, distributed in a completely randomized design, with three treatments and six repetitions with five birds each. Diets consisted on a reference-ration based on corn and soybean meal and two test diets, one containing spirulina (30%) and the other one with soybean meal (30%). Spiruline was superior to soybean meal for contents of dry matter (DM), gross energy (9.60%), crude protein (26.56%), ether extract (54.45%), mineral matter (42.77%), calcium (100%) and total phosphorus (130.77%) and also for most amino acids, except lysine, glutamate, histidine and proline. Nevertheless, spiruline presented lower values of gross fiber (83.95%), acid detergent fiber (85.12%) and neutral detergent fiber (6.15). The AME and AMEn values (kcal/kg of DM) were, respectively, 2,906 and 2,502 for the spirulina and 2,646 and 2,340 for the soybean meal and AMEn of spirulina was 6.92% higher than soybean meal.

Ring-annelated corannulenes behave as better C60/C70 receptor than corannulene C20H10. The interaction is dominated by dispersion, with CH⋯π interactions playing a very important role.

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The objective of this study was to evaluate the effect of reduced-crude protein (CP) and available phosphorus (aP) diets, added with phytase and amino acids for broilers in the growing (14 to 21 days old) and retirement (35 to 42 days) phases on nitrogen, potassium and phosphorus balance. Ninety Cobb broilers were distributed in a completely randomized design with three treatments and six replications with five and three birds per experimental unit in the growing and retirement phases, respectively. Diets were elaborated to contain reduced CP and aP levels (19 and 17% CP in the growing phase, with 0.34% aP; and 18 and 16% CP in the retirement phase, with 0.30% aP), supplemented with crystalline amino acids and 500 FTU of phytase/kg diet. These were compared to a control diet (21% CP and 0.46% aP for growing phase and 19% CP and 0.40% aP for retirement phase). The reduction of CP in four percentual units reduced the N excretion and increased the retention of this element, showing that the phytase had no influence on N balance when used the crystalline amino acids in the diets. The phytase reduced the P excretion and increased the retention ones. The potassium excretion decreased in reduced-CP diets, but this excessive reduction decreased the retention of this element, except in the retirement phase. It was concluded that the reduced-CP and aP diets, supplemented with phytase and amino acids, are efficient in reducing the pollutant power of the broilers excrements in the growing and retirement phases of production.

Understanding the molecular recognition process of nucleobases is one of the greatest challenges for both computational chemistry and biophysics fields. In fact, our results point out that it is a hard task to take into account the hydrophobic interactions, such as π-π and T-stacking interactions, by theoretical calculations using conventional force fields due to quantum effects of hyperconjugation and electronic correlation. In this line, our findings put in evidence that simple modifications in the Lennard-Jones potential can improve theoretical predictions in scenarios where hydrophobic interactions can drive the molecular recognition.