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Kinetic and thermodynamic control of protein adsorption.
Control of nonspecific protein adsorption is very important for the design of biocompatible and biomimetic materials as well as drug carriers. Grafted polymer layers can be used to prevent proteinExpand
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Tethered Polymer Layers
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Electrostatic Unfolding and Interactions of Albumin Driven by pH Changes: A Molecular Dynamics Study
A better understanding of protein aggregation is bound to translate into critical advances in several areas, including the treatment of misfolded protein disorders and the development ofExpand
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Lysozyme adsorption on polyethylene surfaces: why are long simulations needed?
The adsorption of lysozyme onto a polyethylene (PE) surface in an aqueous environment was investigated via molecular dynamics (MD) simulation. The adsorption can be divided into three processes:Expand
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Temperature dependence of ice critical nucleus size.
We present a molecular dynamics study of ice growth from supercooled water. By performing a series of simulations with different initial conditions, we have quantitative established the relationshipExpand
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Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites.
The complexity of hybrid organic perovskites calls for an innovative theoretical view that combines usually disconnected concepts in order to achieve a comprehensive picture: (i) the intendedExpand
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Ions at the ice/vapor interface
Abstract We present Molecular Dynamics simulations of ice growth from a supercooled ionic water solution with explicit ice/vapor and water/vapor interfaces. Starting from a highly asymmetric initialExpand
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Molecular dynamics simulations of ice growth from supercooled water
The kinetics of ice growth on the secondary prismatic plane and the basal plane {0001} is studied by Molecular Dynamics simulations. The simulation system initially consists of a slab of ice inExpand
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Effects of block copolymer's architecture on its association with lipid membranes: experiments and simulations.
Triblock copolymers of the form poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) have been shown to effectively interact with and restore activity of damaged cellExpand
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Molecular dynamics simulation of ice growth from supercooled pure water and from salt solution
The kinetics of ice growth on the prismatic and basal planes is studied by molecular dynamics simulations. The time evolution of two systems has been investigated. In one a slab of ice is initiallyExpand
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