QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

The art of human rights : enriching the life of the law school through drawings and other visual resource

In the life of the Law School, focus on the “visual” can operate at three different levels: learning, teaching, and examining (legal concepts). My main interest in this paper is to explore the latter level, “examining”, broadly considered so as to encompass evaluation in general. Furthermore, that interest is pinned down here to the area of constitutional rights and human rights in general, even though the conclusions reached can (and should) likely be extrapolated to other areas of the law... In effect, the first logical step regarding the relevance of the visual approach has to do with using it yourself when you study —assuming that you came to the conclusion that you are a “visual learner”. As you know, VARK theorists propose a quadripartite classification of learners. The acronym VARK stands for Visual, Aural, Read/write, and Kinesthetic sensory modalities that are used for learning information. This model was designed in the late 80s by Neil Fleming and it has received some acceptance and a lot of attention...

La apariencia como trans-parencia : una situación existencial del homo poeticus

Resumen: Dostoevskij atribuye a la belleza una función salvífica (“la belleza salvará al mundo”), poniéndola así en relación con el campo afectivo, salvación significa en efecto vida plena; para Matisse “Todo arte digno de tal nombre es religioso”, es decir, posee una función de “mediación-unión” entre órdenes diversos. La noción de “visión interior”, es la que mejor fundamenta estas convicciones. Ella atraviesa el tiempo y el espacio: está presente en la antigua cultura china, así como en la Grecia clásica y en la Antigüedad Tardía y permanece implícita durante todo el Medioevo; se la vuelve a encontrar en alguno de los máximos pintores modernos (Kandinsky, Chagal). Todos los testimonios de los artistas concuerdan en indicar que para alcanzarla es necesario una especie de ascesis: ésta consiste en una revelación, experimentada como un don, del Sentido oculto en lo sensible; por el hecho de dar inicio al pasaje de un nivel ontológico a otro (valencia re-ligiosa o syn-bolica) y de consistir en una experiencia de plenitud de vida, le pertenece además un efecto transformante (valencia afectiva). Esta vía propiamente humana de la “visión interior”, por la cual la apariencia (lo sensible) se vuelve trans-parencia de lo invisible, se presenta como la más adecuada al arte cristiano para el culto.

Peftjauawybast, king of Nen-nesut : genealogy, art history, and the chronology of late libyan Egypt

This paper argues in detail for the identification of Peftjauawybast, King of Nen-nesut (fl. 728/720 BC ), with Peftjauawybast, High Priest of Ptah in Memphis (fl. c. 790–780 BC2), known from the Apis stela of year 28 of Shoshenq III. This identification ties in with a significant lowering of the accepted dates for the kings from Shoshenq III, Osorkon III and Takeloth III to Shoshenq V, and the material culture associated with them. Such a shift seems to be supported by stylistic and genealogical evidence. As a consequence, it is further suggested that the Master of Shipping at Nen-nesut, Pediese i, was perhaps related by descent and marriage to the family of the High Priests of Memphis and King Peftjauawybast.

La sacra doctrina y el gnosticismo : (S. Th., I, q. 1, art. 1)

El estudio de la falsa gnosis es algo de lo cual varios pensadores católicos ya han escrito y lo siguen haciendo. Sin embargo, la consideración de este argumento a la luz del pensamiento de Santo Tomás de Aquino no es algo común. El concepto de gnosis (gnw/sij, conocimiento), en sí mismo, no significa algo peyorativo. Por el contrario, Jesucristo hace referencia a los doctores de la ley que han quitado la llave de la ciencia (Lc 11, 52). Por su parte san Pablo confiesa que «no hay sino un solo Dios y Padre, de quien proceden todas las cosas, y nosotros estamos destinados hacia él; y un solo Señor Jesucrito, por quien son todas las cosas, y nosostros también por él. Pero no en todos se halla esa ciencia (h` gnw/sij)». Este conocimiento o gnosis que toma la Revelación en la fe por regla y guía es la gnosis verdadera Nos proponemos en este trabajo realizar una lectura del art. 1º de la Iª Pars de la Suma Teológica y compararlo ante todo con el fundamento mismo de aquello que san Pablo denomina como «la mal llamada ciencia»...

Observância do art. 169, § 1º, da Constituição: exigência de prévia autorização e dotação orçamentária para proposição que aumente gastos com pessoal

Consultoria de Orçamento e Fiscalização Financeira

Disposições sobre a legislação tributária pelas Leis de Diretrizes Orçamentárias, nos termos do art. 165, § 2º, da Constituição

Consultoria de Orçamento e Fiscalização Financeira.

Art. 169 da Constituição e a necessidade de prévia autorização e dotaçao para aumento de gastos com pessoal

Consultoria de Orçamento e Fiscalização Financeira.