Materials Literature
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Apresentamos um estudo teórico que propõe uma abordagem de fácil entendimento sobre as propriedades magnéticas dos Terras-Raras (TR) disprósio (Dy) e o hólmio (Ho), a partir da estrutura eletrônica destes elementos. Os elétrons desemparelhados nos orbitais 4f dão origem magnetismo dos TR, fazendo com que estes apresen…
Coronary heart disease is the single largest killer of Americans so improved means of detecting risk factors before arterial obstructions appear are expected to lead to a improvement in quality of life with a reduced cost. This paper introduces a new approach to 3-D reconstruction of individual particles based on stat…
We present an algorithm to probe the conformational space of Ras, a critical enzyme that employs conformational switching for its biological activity. The algorithm is guided by experimental data on crystallographic structures of wildtype and mutant Ras. A principal component analysis (PCA) over these structures provi…
By comparing the grain sizes under different nucleation conditions, the different nucleation mechanisms were investigated. The primitive nuclei origin at some specific interface, and subsequently disperse into the bulk melt with melt flow. The survival probability of nuclei decides the nuclei density in bulk melt, and…
International audience
Una explicación para la aparición de dos picos de Snoeck - Koester (SK) en las variables amortiguamiento versus temperatura en metales bcc deformados plásticamente se ha sugerido en /1/ y se basaría en la inhomogeneidad de la deformación, la que en general origina dos regiones: una donde las dislocaciones tienen una d…
status: Published
Proteins form complexes when they bind to other molecules, which is often accompanied by a conformation change in one or both interacting partners. Details of how a compound associates with a target protein can be used to better design medicines that therapeutically regulate disease-causing proteins. Experimental and…
Structure determination from X-ray crystallography requires numerous stages of iterative refinement between real and reciprocal space. Current methods that fit a model structure to X-ray data therefore utilize a refined experimental electron density map along with a scoring function that characterizes the fit of the d…
Since they were adopted in 1986, the US NRC’s Safety Goals have played a valuable role as a de facto risk acceptance criterion against which the predicted performance of a commercial nuclear power reactor can be evaluated and assessed. The current safety goals are cast in terms of risk metrics called quantitative heal…
Despite significant advancement of computational methods in protein structure prediction during the last decade, these techniques often cannot achieve allowable prediction accuracy to be applied in solving biological problems. Bringing these low-resolution predicted models to high-resolution structures close to their…
Predicting the structure of protein assemblies is fundamental to our ability to understand the molecular basis of biological function. The basic protein-protein docking problem involving two protein units docking onto each-other remains challenging. One direction of research is exploring probabilistic search algorithm…
The Ras enzyme mediates critical signaling pathways in cell proliferation and development by transitioning between GTP- (active) and GDP-bound (inactive) states. Many cancers are linked to specific Ras mutations affecting its conformational switching between active and inactive states. A detailed understanding of the…
Os estudos da capacidade de adsorção de metais pesados em um solo podem ser empregados para avaliar a contribuição deste na contaminação de águas superficiais e subterrâneas. Este trabalho teve por objetivo estudar a adequação dos modelos de Langmuir e de Freundlich para descrever a adsorção de cobre em Latossolo Verm…
Protein-protein docking is a method for predicting the protein complex structure from monomeric protein structures. Because protein structural information has been increased and the application field has been expanded to more difficult ones such as interactome prediction, a faster protein-protein docking method has be…
We present a geometry-based, sampling based method to explore conformational pathways in medium and large proteins which undergo large-scale conformational transitions. In a past work we developed a coarse-grained geometry-based method that was able to trace large-scale conformational motions in proteins using residue…
In proteins, certain amino acids may play a critical role in determining their structure and function. Examples include flexible regions which allow domain motions, and highly conserved residues on functional interfaces which play a role in binding and interaction with other proteins. Detecting these regions facilitat…
In this study, lignin recovered from a biorefinery waste stream was used to modify a clay saponite to form a lignin–clay nanohybrid. Approximately 32 wt % of lignin was associated into a lignin–clay nanohybrid, which could be well dispersed into an organophilic monomer phase. This nanohybrid was then encapsulated into…
Traditional applications of clay mineral mainly revolved around cosmetics and industrial products, but their scope of application is continuously expanding into pharmaceutics including drug delivery and tissue engineering. The interest in clays amongst the scientific community has increased dramatically in recent year…
Secondary structure element (SSE) identification from volumetric protein density maps is critical for de-novo backbone structure derivation in electron cryo-microscopy (cryoEM). Although multiple methods have been developed to detect SSE from the density maps, accurate detection either need use intervention or careful…