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Bio-inspired materials
Multiscale approach to bioglues
Adhesion of engineered peptides on metallic surfaces are studied and characterized. Affinity and reactive paths of the metallic surface are described in terms of a multiscale approach, based both on DFT calculations and classical molecular dynamics. The modeling of the interaction of peptides with TiO2, ZnO and Cr surfaces allow to address the selectivity properties of peptides against metallic surfaces. Moreover each peptide is characterized in terms of amino acids revealing their intrinsic function respect to adhesion properties.
Adhesion of engineered peptides on metallic surfaces are studied and characterized.
Affinity and reactive paths of the metallic surface are described in terms of a
multiscale approach, based both on DFT calculations and classical molecular dynamics.
The modeling of the interaction of peptides with TiO2, ZnO and Cr surfaces allow to address the selectivity properties of peptides against metallisc
surfaces. Moreover each peptide is characterized in terms of aminoacids revealing their
intrinsic fuction respect to adhesion properties.
Peptide adhesion on TiO2 surface (movie)
Self assembled monolayers (SAM) of long alkyl chains deposited on different
substrates have been proposed for nano-fluidic and biomolecular sieving devices.
Self-assembled organic monolayers should be close-packed and highly ordered structures; however,
defects may occur during the SAM formation and the coating properties can be affected by
the deposition parameters and methods used, resulting for instance, in multiple covalent attachments
on the surface referred to as poor self-assembly.
Thus we have focussed on the work function calculation of SAM coatings deposited on a (111)
hydrogenated Si surface.
The work function change is calculated for various function configurations and coverage ratios,
demonstrating the relationship between
the work function and the local dipole of the coating that
could provide deep insight into SAM film properties.
Adhesion of a peptide on nanotube:
A small peptide of 12 amminoacid, selected by
phage display for its high affinity to carbon nanotubes, has been
folded in solution by using MD simulation
with classical force fields. A best folded structure has been obtained by selecting, on the
basis of the potential
Energy, all folded structures appearing during two independent
MD simulations of 20 ns. each.
The resulting structure was subsequently docked on two different,
carbon-based substrates,
namely a single-wall carbon nanotube (SWNT) and a flat graphene
sheet. The docking of the
peptide on the different substrates has been
performed in two steps: firstly, a rigid
docking has been performer by using
the AUTODOCK tool by following a
steepest-descent force relaxation.
The resulting lowest-energy configuration of the total system
(peptide plus substrate) has been equilibrated, at room temperature, by using MD
simulations with classical force fields in water.
The resulting configuration is then the object
of electronic structure calculations, based on ab initio
Car-Parrinello molecular dynamics, to evaluate the electronic structure of the peptide
as relaxed by classical molecular dynamics simulations. Interaction with
the SWNT will be
considered and characterized in terms of charge densities and
polarizability.
Peptide adhesion on carbon nanotube surface (movie)
Multiscale modeling of composite materials:
Composite materials are playing a central role for the application of nanotechnologies in industrial processes. A new code has been developed for the modeling of composite materials based on a multiscale description of force interactions. Quantum contribution are also taken in considerations and used to higher scales.
Adhesion of engineered peptides on metallic surfaces are studied and characterized. Affinity and reactive paths of the metallic surface are described in terms of a multiscale approach, based both on DFT calculations and classical molecular dynamics. The modeling of the interaction of peptides with TiO2, ZnO and Cr surfaces allow to address the selectivity properties of peptides against metallic surfaces. Moreover each peptide is characterized in terms of amino acids revealing their intrinsic function respect to adhesion properties.
- Caterina Arcangeli, Francesco Buonocore, Massimo Celino, ENEA
- Fabrizio Gala, Giuseppe Zollo, Univ. "La Sapienza", Roma
Adhesion of engineered peptides on metallic surfaces are studied and characterized.
Affinity and reactive paths of the metallic surface are described in terms of a
multiscale approach, based both on DFT calculations and classical molecular dynamics.
The modeling of the interaction of peptides with TiO2, ZnO and Cr surfaces allow to address the selectivity properties of peptides against metallisc
surfaces. Moreover each peptide is characterized in terms of aminoacids revealing their
intrinsic fuction respect to adhesion properties.
Peptide adhesion on TiO2 surface (movie)
- Caterina Arcangeli, Ivo Borriello, Massimo Celino, ENEA
Self assembled monolayers (SAM) of long alkyl chains deposited on different
substrates have been proposed for nano-fluidic and biomolecular sieving devices.
Self-assembled organic monolayers should be close-packed and highly ordered structures; however,
defects may occur during the SAM formation and the coating properties can be affected by
the deposition parameters and methods used, resulting for instance, in multiple covalent attachments
on the surface referred to as poor self-assembly.
Thus we have focussed on the work function calculation of SAM coatings deposited on a (111)
hydrogenated Si surface.
The work function change is calculated for various function configurations and coverage ratios,
demonstrating the relationship between
the work function and the local dipole of the coating that
could provide deep insight into SAM film properties.
- Fabrizio Gala and Giuseppe Zollo, Univ. di Roma "La Sapienza"
Adhesion of a peptide on nanotube:
A small peptide of 12 amminoacid, selected by
phage display for its high affinity to carbon nanotubes, has been
folded in solution by using MD simulation
with classical force fields. A best folded structure has been obtained by selecting, on the
basis of the potential
Energy, all folded structures appearing during two independent
MD simulations of 20 ns. each.
The resulting structure was subsequently docked on two different,
carbon-based substrates,
namely a single-wall carbon nanotube (SWNT) and a flat graphene
sheet. The docking of the
peptide on the different substrates has been
performed in two steps: firstly, a rigid
docking has been performer by using
the AUTODOCK tool by following a
steepest-descent force relaxation.
The resulting lowest-energy configuration of the total system
(peptide plus substrate) has been equilibrated, at room temperature, by using MD
simulations with classical force fields in water.
The resulting configuration is then the object
of electronic structure calculations, based on ab initio
Car-Parrinello molecular dynamics, to evaluate the electronic structure of the peptide
as relaxed by classical molecular dynamics simulations. Interaction with
the SWNT will be
considered and characterized in terms of charge densities and
polarizability.
Peptide adhesion on carbon nanotube surface (movie)
Multiscale modeling of composite materials:
Composite materials are playing a central role for the application of nanotechnologies in industrial processes. A new code has been developed for the modeling of composite materials based on a multiscale description of force interactions. Quantum contribution are also taken in considerations and used to higher scales.
- Giuseppe Milano, Univ. Salerno
- Luigi Cavallo, Univ. Salerno