Molecular Dynamic Simulations
Mostrando 1-12 de 72 artigos, teses e dissertações.
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1. Structural insights into leishmanolysins encoded on chromosome 10 of Leishmania (Viannia) braziliensis
BACKGROUND Leishmanolysins have been described as important parasite virulence factors because of their roles in the infection of promastigotes and resistance to host’s defenses. Leishmania (Viannia) braziliensis contains several leishmanolysin genes in its genome, especially in chromosome 10. However, the functional impact of such diversity is not under
Mem. Inst. Oswaldo Cruz. Publicado em: 2017-09
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2. Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM)
Abstract This work presents a detailed description of the formulation and implementation of the Atomistic Finite Element Method AFEM, exemplified in the analysis of one- and two-dimensional atomic domains governed by the Lennard Jones interatomic potential. The methodology to synthesize element stiffness matrices and load vectors, the potential energy modifi
Lat. Am. j. solids struct.. Publicado em: 2017
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3. Pressure-induced Structures and Structural Evolution in Iron
Molecular-dynamic simulations have been used to study the structure evolution in iron melts rapidly cooled under different pressures. An extreme cooling rate (4×1012K/s) was adopted in the cooling process. The simulation results show that at the ambient pressure, martensitic transformation happened. However, at a pressure of 1.4GPa, the system passes from b
Mat. Res.. Publicado em: 17/11/2015
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4. Molecular dynamic study of the jet noise about the micro-scale tube
This paper studies the two-dimensional micro-scale molecular simulations of the jet flow using Lagrange discrete systems and adopting Andresen flexible constraint mechanism. At the effects of different excitation conditions and boundary conditions, the low Mach number flow field and sound field are obtained, and characteristic results are given. At the jet f
Matéria (Rio J.). Publicado em: 2014-12
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5. Software para simulação de mecanismo de supressão da luminescência: modelo cinético de Stern-Volmer
A software that includes both Stochastic and Molecular Dynamics procedures has been developed with the aim of visualizing the Stern-Volmer kinetic mechanism of dynamic luminescence quenching. The software allows the student to easily simulate and graphically visualize the molecular collisions, the molecular speed distributions, the luminescence decay curves,
Quím. Nova. Publicado em: 2014-04
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6. Simulações de líquidos super-resfriados via dinâmica molecular
This work presents the study of two models of glass-forming liquids using molecular dynamics simulations. The first model aims to analyze the effects on glassy dynamics which allow the enhancement of the glass formability on metallic glass formers. The Pd45Ni55 binary alloy and the Pd35Ni55Pt10 ternary one are modeled via the Embedded Atom method interaction
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 15/10/2012
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7. Molecular dynamics and formation of domains in block copolymers studied by high and low resolution NMR / Dinâmica molecular e formação de domínios em copolímeros em bloco estudados por RMN de alta e baixa resolução
The main objective of this dissertation is the use of NMR methods to characterize the phase separation and, to some extent, the dynamics of the molecular segments in block copolymers. In the first part, NMR Spin Diffusion methods were explored in order to evaluate their performance as well as the main experimental difficulties. For that, a reference tri-bloc
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 09/04/2012
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8. Stability analysis of carbon nanotubes based on a novel beam model and its comparison with Sanders shell model and molecular dynamics simulations
We study the effects of small-scale parameter on the buckling loads and strains of nanobeams, based on nonlocal Timoshenko beam model. However, the lack of higherorder boundary conditions leads to inconsistencies in critical buckling loads. In this paper, we apply a novel approach based on nonlocal Timoshenko kinematics, strain gradient approach and variatio
Journal of the Brazilian Society of Mechanical Sciences and Engineering. Publicado em: 2012-06
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9. Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
A 1µs Molecular Dynamic simulation was performed with a realistic model system of Sodium Dodecyl Sulfate (SDS) micelles in aqueous solution, comprising of 360 DS-, 360 Na+ and 90000 water particles. After 300 ns three different micellar shapes and sizes 41, 68 and 95 monomers, were observed. The process led to stabilization in the total number of SDS cluste
Química Nova. Publicado em: 2012
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10. Development of a supercritical extraction pilot plant for upgrading of heavy oils and study of the asphaltene aggregation process / Desenvolvimento de uma planta piloto de desasfaltação supercritica para valoração de petroleos pesados e estudo do processo de agregação dos asfaltenos
Alphaltenes are complex aromatic macro-cycle molecules, with a molecular structure that varies depending on the origin of the crude oil. Apart from heir contribution to the properties of petroleum, the study of the asphaltic fraction asbecome more important, due to the problems encountered during petroleum Pro cessing caused by asphaltene precipitation, whic
Publicado em: 2009
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11. Estrutura, termoestabilidade e atividade de xilanases: um estudo via simulação molecular / Structure, thermostability and activity of xylanases: a molecular dynamics study
The enzymes xylanases (EC 3.2.1.8) are produced by several microorganisms and used to hydrolyze the -1,4 bonds of the xylan main chain, the most abundant hemicellulose in nature. The great biotechnological potential of the xylanases is due to its application in the pulp-bleaching processes when the xylan is hydrolyzed under high temperature condition to opti
Publicado em: 2007
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12. "Estudo do processo de complexação de calixarenos com íons metálicos e espécies neutras por simulações de dinâmica molecular" / A study of the complexation process of calixarenes with metallic ions and neutral species from molecular dynamic simulations
We report a series of Molecular Dynamics simulations, in vacuum and in acetonitrile solution, on the complexation process of the calixarens tetraethylester p-tert-butyl calix[4]arene (CLE) and tetramethylketone p-tert-butyl calix[4]arene (CLC) with Pb2+ and Cd2+ anions and neutral species. The solvent and calixarene molecules were modeled based on the OPLS-A
Publicado em: 2006