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Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments
There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
Aqueous solutions: state of the art in ab initio molecular dynamics
The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …
intense activity over the last two decades. The significant increase in computational …
CHARMM-GUI nanomaterial modeler for modeling and simulation of nanomaterial systems
Molecular modeling and simulation are invaluable tools for nanoscience that predict
mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide …
mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide …
Force field and a surface model database for silica to simulate interfacial properties in atomic resolution
Silica nanostructures find applications in drug delivery, catalysis, and composites, however,
understanding of the surface chemistry, aqueous interfaces, and biomolecule recognition …
understanding of the surface chemistry, aqueous interfaces, and biomolecule recognition …
DNA binding to the silica surface
We investigate the DNA–silica binding mechanism using molecular dynamics simulations.
This system is of technological importance, and also of interest to explore how negatively …
This system is of technological importance, and also of interest to explore how negatively …
Influence of surface conductivity on the apparent zeta potential of amorphous silica nanoparticles
Zeta potential is a physicochemical parameter of particular importance in describing ion
adsorption and double layer interactions between charged particles. However, for metal …
adsorption and double layer interactions between charged particles. However, for metal …
Characterization of amorphous silica based catalysts using DFT computational methods
Much of our current understanding of catalytic activity is derived from materials with well-
defined structures, either molecular (ie, homogeneous catalysts) or extended, ordered solids …
defined structures, either molecular (ie, homogeneous catalysts) or extended, ordered solids …
Prediction of specific biomolecule adsorption on silica surfaces as a function of pH and particle size
Silica nanostructures are biologically available and find wide applications for drug delivery,
catalysts, separation processes, and composites. However, specific adsorption of …
catalysts, separation processes, and composites. However, specific adsorption of …
Bimodal acidity at the amorphous silica/water interface
Understanding the microscopic origin of the acid–base behavior of mineral surfaces in
contact with water is still a challenging task, for both the experimental and the theoretical …
contact with water is still a challenging task, for both the experimental and the theoretical …
Computer simulations of quartz (101)–water interface over a range of pH values
The original force field for clay materials (ClayFF) developed by Cygan et al.(J. Phys. Chem.
B 2004, 108, 1255) is modified to describe negative charging of the (101) quartz surface …
B 2004, 108, 1255) is modified to describe negative charging of the (101) quartz surface …