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Membrane Based Water Treatment: Insight from Molecular Dynamics Simulations
(Taylor and Francis, 2023)
The global demand for clean and potable water continuously increased due to expanding population and pollution. Water contamination by anionic compounds, heavy metals, and other pollutants is growing globally and needs to ...
Membrane Based Water Treatment: Insight from Molecular Dynamics Simulations
(Taylor & Francis, 2022)
The global demand for clean and potable water continuously increased due to expanding population and pollution. Water contamination by anionic compounds, heavy metals, and other pollutants is growing globally and needs to ...
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation
(2019-09-01)
Tricalcium silicate (C 3 S) hydration is a highly relevant topic toward a better understanding of ordinary Portland cement. Molecular Dynamics (MD) simulations can provide relevant information about water behaviour at ...
Propriedades dinâmicas de fluidos por simulação computacional: métodos híbridos atomístico-contínuo
(Sociedade Brasileira de Química, 2010)
Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas ...
MD simulations and multivariate studies for modeling the antileishmanial activity of peptides
(Wiley-Blackwell, 2017-10-01)
Leishmaniasis, a protozoan-caused disease, requires alternative treatments with minimized side-effects and less prone to resistance development. Antimicrobial peptides represent a possible choice to be developed. We report ...
Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties
(Amer Inst PhysicsMelvilleEUA, 2008)
Self-assembly of a catechol-based macrocycle at the liquid–solid interface: experiments and molecular dynamics simulations
(2012)
This combined experimental (STM, XPS) and molecular dynamics simulation study highlights the complex and subtle interplay of solvent effects and surface interactions on the 2-D self-assembly pattern of a Schiff-base ...
Molecular dynamics simulation of the aqueous solvation shell of cellulose and xanthate ester derivatives
(John Wiley & Sons, Ltd., 2008)
A Method for Detection of Water Permeation Events in Molecular Dynamics Simulations of Lipid Bilayers
(2022-06-01)
The cell membrane is one of the most important structures of life. Understanding its functioning is essential for several human knowledge areas, mainly how it controls the efflux of substances between the cytoplasm and the ...
Solvents to fragments to drugs: MD applications in drug design
(Molecular Diversity Preservation International, 2018-12)
Simulations of molecular dynamics (MD) are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents ...