Molecular Dynamics
Mostrando 13-24 de 1171 artigos, teses e dissertações.
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13. On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations
One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-subs
Mat. Res.. Publicado em: 30/05/2019
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14. Efeito da Taxa de Resfriamento na Liga Ni80Cu20 via Dinâmica Molecular
RESUMO A simulação em Dinâmica Molecular (MD) é uma poderosa ferramenta para estudo de ligas amorfas nanométricas. Neste artigo, a MD foi empregada para o estudo da liga Ni80Cu20. As simulações foram realizadas com o código livre LAMMPS, em um sistema contendo 2.000 átomos com interação atômica dada pelo potencial de Finnis-Sinclair (EAM-FS). O a
Matéria (Rio J.). Publicado em: 20/05/2019
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15. Study on Experimental Leishmanicidal Activity and in silico of Cytochalasin B
Leishmaniasis is a neglected infectious disease caused by different species of the Leishmania parasite and is one of the major public health problems in developing countries. Despite the progress in fundamental knowledge about the Leishmania parasite, current therapy against leishmaniasis is still unsatisfactory due to limited efficacy, prolonged treatment,
J. Braz. Chem. Soc.. Publicado em: 2019-03
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16. Molecular characterization of Mycobacterium tuberculosis and Mycobacterium bovis isolates by Enterobacterial Repetitive Intergenic Consensus-PCR
Tuberculosis (TB) is an infectious disease in which the molecular typing methods allow to have important information about the dynamics of transmission and to assist properly in disease control. Although the ERIC-PCR (Enterobacterial repetitive intergenic consensus-PCR) assay is fast and easy to perform, scarce studies have reported its use in epidemiologica
Braz. J. Pharm. Sci.. Publicado em: 29/11/2018
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17. Study of the chemical interaction between a high-viscosity glass ionomer cement and dentin
Abstract Objective To investigate the chemical interactions between a high-viscosity glass ionomer cement (GIC) (KetacTM Molar Easymix, 3M ESPE, Seefeld, Bavaria, Germany) and human dentin. It was also analyzed the dynamics of GIC setting mechanism based on the time intervals required for the GIC and the GIC mixed with dentin to achieve stability. Materia
J. Appl. Oral Sci.. Publicado em: 16/07/2018
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18. Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I
Abstract Biodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme import
Polímeros. Publicado em: 28/06/2018
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19. Perspectives on the modeling of the neuromusculoskeletal system to investigate the influence of neurodegenerative diseases on sensorimotor control
Abstract Introduction The understanding of the neurophysiological mechanisms underlying movement control can be much furthered using computational models of the neuromusculoskeletal system. Biologically based multi-scale neuromusculoskeletal models have a great potential to provide new theories and explanations related to mechanisms behind muscle force gen
Res. Biomed. Eng.. Publicado em: 17/05/2018
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20. REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
The combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generating gaseous hydrogen, whose content increases with the syste
Quím. Nova. Publicado em: 2018-05
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21. EMPREGO DE QUÍMICA COMPUTACIONAL NA VERIFICAÇÃO E VALIDAÇÃO DA PRESSÃO DE DETONAÇÃO DE EXPLOSIVO PLÁSTICO-PBX
Prediction of chemical explosions parameters is an important step for blast tests for civil and military applications. Applying computational chemistry and experimental results, this paper presents the decay rate of pressure in air from the epicenter of 2.70 kg of PBX-Plastic bonded explosive detonation to the distance of 2.0 meters. Pressure in the epicente
Quím. Nova. Publicado em: 2018-03
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22. An in silico Study of Benzophenone Derivatives as Potential Non-Competitive Inhibitors of Trypanosoma cruzi and Leishmania Amazonensis Cysteine Proteinases
This study investigates the mechanisms of interaction between benzophenone derivatives and cruzain and Llacys1 (the protein expressed by cysteine protease gene isoform 1 of L. amazonensis) by homology modelling, docking and molecular dynamics simulation. The results predict that the same binding site in cruzain and Llacys1 is involved in complexes with benzo
J. Braz. Chem. Soc.. Publicado em: 2018-03
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23. HIV-1 genetic diversity and resistance to antiretroviral drugs among pregnant women in Ribeirão Preto (SP), Brazil. Cross-sectional study
ABSTRACT BACKGROUND: Increasing genetic diversity of HIV-1 and emergence of drug-resistant mutations may reduce the efficacy of antiretroviral therapy and prophylaxis that are used to prevent mother-to-child transmission. The aim of this study was to assess the genetic diversity and prevalence of drug-resistant mutations among HIV-infected pregnant women.
Sao Paulo Med. J.. Publicado em: 2018-03
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24. Molecular Dynamics Simulations of Cetyltrimethylammonium Bromide (CTAB) Micelles and their Interactions with a Gold Surface in Aqueous Solution
Surfactants are molecular structures with remarkable physicochemical properties and applications. Most of their characteristics are due to their ability to promote aggregation and interactions with different interfaces. The scarcity of theoretical studies dedicated to evaluating the forces involved in these interactions prompted us to propose other models ca
J. Braz. Chem. Soc.. Publicado em: 2018-01