Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different charge values and there is no consensus on the most useful approach. In this work, Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, DMA and AIM methods were selected to compute atomic charges and electric dipole moment vector of N-{N-(Pterin-7-yl)carbonylglycyl}-L-tyrosine molecule, a ricin inhibitor which has different types of bonds and chemical environments. While MBS and DMA methods provided the most chemically consistent charges according to atomic electronegativity and electron resonance effects criteria, Chelp, Chelpg and MK had the worst performances. Atomic charges and dipole moment calculated by the Hirshfeld method had the smallest magnitudes, a well-known behavior. Despite the differences among atomic charges predicted by all methods, the direction of the dipole moment vector was essentially the same. Further charge calculations using different basis sets and quantum methods indicated that the dependency on this aspect was the highest for Mulliken and Chelp and the lowest for MBS, Hirshfeld and DMA methods. Thus, results point to MBS and DMA as the most suitable methods for computing chemically consistent atomic charges and dipole moment vectors of similar systems for different applications; e.g., molecular dynamics.

Abstract The effect of the inclusion of Moringa oleifera in the nutritional value of silages of C. purpureus cv. Cuba CT-169 was evaluated mixed in five proportions (100.0, 80:20, 60:40, 40:60 and 20:80, humid base). The chemical composition of the silage improved in terms of a higher crude protein and lower neutral detergent fibre when M. oleifera was included (P˂0.00). The analysis of the in vitro gas production showed an interaction between the two factors in the three phases of the fermentation (P˂0.05). In the initial and in the intermediate phase the highest gas production was in the treatments with Moringa oleifera respect to the silage of C. purpureus. Nevertheless, in the final phase the silage gas production of C. purpureus was higher respect to the others at 96 and 120 hours. Kinetic parameters indicated that 100 % of C. purpureus tended to show the highest fermentative potential (113.3 mLg-1 OM inc). The highest Vmax was obtained with the silage of 60 % of M. oleifera (0.739 mL.g-1 OM inc h-1), although the lowest TVmax was reached with 40 % of M. oleifera. Silage with 40 % of M. oleifera showed the highest MBS in relation to the other treatments, except in silage with 20 % of the tree plant (P˂0.05). It is concluded that the inclusion of the M. oleifera in mixed silage improved the nutritive quality of the products obtained when levels of proteins are increased and those of NDF are reduced respect to the grass used. Silage with 40 % of inclusion of M. oleifera was the best combination due to the adequate levels of CP and lower NDF and also its fermentation indicated higher Vmax, lower TVmax and higher microbial efficiency in comparison to other treatments.

Resumen Se evaluó el efecto de la inclusión de M. oleifera en el valor nutritivo de ensilajes de C. purpureus vc. Cuba CT-169 y M. oleifera, mezclados en cinco proporciones (100:0, 80:20, 60:40, 40:60 y 20:80, base húmeda). Al incluir M. oleifera, la composición química de los ensilados mejoró (P < 0.001), en términos de mayor proteína bruta y menor fibra detergente neutra, El análisis de la producción de gas in vitro mostró que hubo interacción entre los dos factores en las tres fases de la fermentación (P < 0.05). En las fases inicial e intermedia, la mayor producción de gas correspondió a los tratamientos con M. oleifera respecto al ensilaje de C. purpureus. Sin embargo, en la fase final la producción de gas del ensilaje de C. purpureus fue mayor respecto al resto, a las 96 y 120 h. Los parámetros cinéticos mostraron que 100 % de C. purpureus tendió a mostrar el mayor potencial fermentativo (113.43 mL.g-1 MOinc). La mayor Vmáx correspondió al ensilaje con 60 % de M. oleifera (0.739 mL.g-1MOinc.h-1), aunque el menor TVmáx se alcanzó con 40 % de M. oleifera. El ensilaje con 40 % de M. oleifera mostró mayor eficiencia de síntesis de biomasa microbiana y factor de partición que el resto de los tratamientos, excepto el ensilaje con 20 % de la arbustiva (P < 0.05). Se concluye que la inclusión de M. oleifera en ensilajes mixtos mejoró la calidad nutritiva de los productos obtenidos al incrementar los niveles de proteína y reducir los de fibra detergente neutro, respecto al de gramínea. El ensilaje con 40 % de inclusión de M. oleifera fue la mejor combinación, por sus adecuados niveles de proteína bruta, menor fibra detergente neutro y a que su fermentación mostró alta Vmax, bajo TVmax y mayor eficiencia microbiana.

OBJETIVO: Este estudo teve como objetivo descrever variáveis espaço-temporais da marcha de crianças de 4 a 5 anos de idade com paralisia cerebral (PC) do tipo hemiplegia espástica, antes e após sessões de eletroestimulação do músculo tibial anterior do dimídio plégico. METODOLOGIA: Cinco crianças foram submetidas à eletroestimulação durante 12 sessões (três vezes na semana). Para a coleta dos dados biomecânicos, foi realizada análise da marcha através do sistema Peak Motus versão 7.0 com duas câmeras de vídeo SVHS com taxa de aquisição de 60 Hz. Para reconstrução tridimensional dos movimentos, foi utilizado o método Direct Linear Trasformation (DLT). RESULTADOS: Após a intervenção, todas as crianças apresentaram diferenças menores entre o comprimento dos passos do dimídio plégico e não-plégico (p= 0,009). Observou-se o aumento no comprimento do ciclo em quatro crianças. Duas crianças tiveram aumento da cadência, velocidade e tempo de apoio simples do dimídio plégico. CONCLUSÕES: Foi verificada a melhoria da simetria da marcha relacionada ao comprimento do passo antes e após a intervenção, embora o aumento nas variáveis espaço-temporais não tenha ocorrido da mesma maneira para todas as crianças. Apesar das dificuldades em se obterem amostras maiores e mais homogêneas em estudos desse tipo, os dados sugerem a necessidade de identificação e maior controle das variáveis intervenientes no tratamento e na marcha de crianças portadoras de paralisia cerebral.

OBJECTIVE: This study had the objective of describing spatiotemporal gait variables of four to five-year-old children with spastic hemiplegic cerebral palsy, before and after sessions of electrostimulation of the anterior tibial muscle on the paralyzed side. METHOD: Five children underwent 12 sessions of electrostimulation (three times a week). To collect biomechanical data, the gait was analyzed using the Peak Motus system, version 7.0, with two S-VHS video cameras with an acquisition rate of 60 Hz. Three-dimensional reconstruction of the movements was performed using the direct linear transformation (DLT) method. RESULTS: Following the intervention, all the children presented smaller differences in step length between the paralyzed and non-paralyzed sides (p= 0.009). Four children presented increased cycle amplitude. Two children presented increased cadence, speed and single support time on the paralyzed side. Thus, it was found that there was an improvement in gait symmetry in relation to the step lengths seen before and after the intervention, although the increase in the spatiotemporal variables did not occur in the same way for all the children. CONCLUSION: Despite the difficulties in defining larger and more homogeneous samples for studies of this type, the present data suggest the need for identification of and greater control over the variables that affect gait and its treatment among children with cerebral palsy.