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Raman and infrared investigations of glass and glass-ceramics with composition 2Na2O·1CaO·3SiO2
(Materials Research Society, 2014)
Raman and infrared investigations of glass and glass-ceramics with composition 2Na2O·1CaO·3SiO2
(Materials Research Society, 2014)
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface
(American Institute of Physics, 2017-08)
We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and ...
Estudo da fusão de superfície da prata por dinâmica molecular
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Física - PPGF, 2008-07-23)
A study about surface melting on silver using equilibrium molecular dynamics simulation is the proposal of this work. We applied the Embedded Atom Method as the many-body interaction potential to describe Ag properties. ...
Incorporation of molecular reorientation into modeling surface pressure-area isotherms of langmuir monolayers
(2021-07-02)
Langmuir monolayers can be assembled from molecules that change from a low-energy orientation occupying a large cross-sectional area to a high-energy orientation of small cross-sectional area as the lateral pressure grows. ...
Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
(Elsevier, 2012-11)
Detailed insights regarding the inclusion process between β-cyclodextrin and the N-methylcarbamates insecticides like Bendiocarb, Carbaryl, Carbofuran and Promecarb, are proposed in bases of experimental and computational ...
Análise da interação molecular proteína-herbicida através de simulação computacional: aplicação no desenvolvimento de nanobiossensores
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Química - PPGQ, 2013-04-29)
In this study, our goal was evaluate the interactive forces between the Atomic force microscope tip (AFM tip) and an important enzyme responsible to fatty acids synthesis in all living beings (Acetyl CoA Carboxylase - fic ...
Orientation of Arabidopsis thaliana KAT1 channel in the plasma membrane
(2004)
The Arabidopsis thaliana KAT1, an inward-rectifying potassium channel, shares molecular features with the Shaker family of outward rectifier K(+) channels. The KAT1 amino-acid sequence reveals the presence of a positively ...