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Project objectives
Scope of
the project: The proposed research have a fundamental research
purpose dedicated to investigating the most advanced aspects
regarding: the interactions in supramolecular biological systems;
revealing new interactions; solving the mechanisms which trigger the
behavior of the biophysical systems; thorough study of the structures
and hemodynamic processes, at the cellular and molecular level;
development of new concepts about electrophoresis, dielectrophoresis
and magnetophoresis phenomena and their applications with a powerful
innovative character for the realization of a LOAC for sorting,
manipulating and counting biocells.
Objective 1. Identification of efficient computational models for
the electronic states in bimolecular and molecular structures. (1)
The development of bioparticles specific study methods. (2)
Comparative study of the methods based on the theory of transfer
matrixes and the ab-initio theory. (3) Study of the intrinsic electric
and magnetic properties of blood particles in order to point out their
interactions with variable electric and/or magnetic fields. (4)
Investigation of the mechanisms involved in magnetophoresis,
electrophoresis and dielectrophoresis. (5) Anatomo – imagistic
comparative study of the cells, globules and platelets. (6) Study of
the real hemodynamic phenomena. (7) Study of the biomolecules dynamic.
Objective 2. Study of the molecular dynamics regarding the
electrophoretic, dielectrophoretic and magnetophoretic migration
regimes of biomolecules. (1) Modeling of the double electric layer
response or of the magnetic susceptibility when the intensity and
frequency of the field is changed. Interface polarizations are even
more responsive to the change of the fields direction and for
sub-cellular particles it can take place in nanoseconds. (2) Modeling
of the cellular polarization depending on the morphology or
architecture of the cells. (3) Modeling of the microelectrodes in
order to maximize the forces applied to the particle, the geometry of
the electrodes being very important. (4) Modeling of some magnetic
field sources with controlled gradients and modeling of the dynamics
of the magnetic marked molecules in order to identify bioparticles of
medical interest. (5) Modeling of some magnetic nanotransporters for
biocells. Adsorption or desorption control for some molecules: based
on the possibility to adjust the physico-chemical properties and the
adsorbtion-desorption properties of proteins on the surface of
magnetic particles by pH, temperature and salinity of the environment.
Objective 3. Thermo-electrical modeling and complex structural
analysis studies. (1) The study of the dielectric or magnetic
response will be based on specialized software like DL_POLY and/or
CHARMM/Amber dedicated to molecular dynamics simulations. (2)
Modeling, computation and design of the micro-nanoelectrodes. The
dimensions of the microelectrodes and the relative low conductivity
needed for sorting have the extra advantage of decreasing the heat
obtained by Joule effect due to electrolysis. (3) Modeling,
computation and design of the microelectromagnets which will allow the
manipulation and sorting of magnetic particles using the magnetic
field technique on the hybrid model. (4) Comparative structural
analysis studies of biomolecules by ATR-FTIR, AFM, SEM and X-ray
diffraction techniques. (5) Studies regarding superficial modification
and theoretical modeling of the interface based on AFM measurements,
which can supply information on the atomic and molecular interactions
and also o adhesion and elastic forces. (6) Study regarding the
influence of frontier conditions in computational models.
Objective 4. Formulation of a self-consistent theory for describing
nano-biosystems interacting with an electromagnetic field. (1)
Elaboration of some numerical algorithms for the computational
implementation of the equations in terms of transfer matrixes. (2)
Development of some efficient pseudopotential methods for the modeling
of dielectrophoretic devices. (3) Elaboration of numerical algorithms
for the computerized implementation if the equations in the
pseudopotential terms. (4) Elaboration of some numerical algorithms
which describe the real hemodynamics in blood vessels, techniques for
numerical simulation of real hemodynamic phenomena. (5) From the
molecular dynamic simulations, the dielectric or magnetic
susceptibility constants will be deducted for each cell depending on
the frequency of the applied field. The method is based on the theory
of the linear response of the system. The proportionality constant is
the so-called complex generalized susceptibility. (6) Micromagnetic
simulations will be done (SimulMag, OOMMF) in order to observe the
behavior of the magnetic nanotransporters using software like FemmLab,
etc.
Objective 5. The development of the advanced lab-on-a-chip concept
for electrophoretic, dielectrophoretic and magnetophoretic separation
of bioparticles. (1) Theoretical fundaments of some
dielectrophoretic separation devices. (2) Theoretical fundaments of
some magnetophoretic separation devices. (3) Elaboration of numerical
models and their implementation in a theoretical model simulator (4)
Optimization of the numerical algorithms in order to diminish the
computational efforts (5) Validation of the theoretical models
elaborated by comparison with the simulation data.
Derivate objectives: the development of the knowledge by
advanced frontier research, which implies an interdisciplinary
approach; the increase of the knowledge database and of the research
capability, with favorable implications on Romanians research
competitivity on the international level; the encouraging of the
training of young researchers in an environment of high scientific
quality; the increase of the Romanian research visibility on the
international level by increasing the quality ant the capitalisation
of the research. Management activities and the dissemination
are activities which run during the entire project. |
