dc.description.abstract |
The study presented in this document is the result of three years of research
into the complex world of Molecular Dynamics applied to biological
cell membranes.
The simulation of biological tissues involves not only an excellent knowledge
of the numerical calculus and its related tools, but a profound comprehension
of the biological and medical literature associated with the phenomenon.
By the other hand, the use of high performance facilities is essential for the
computation of the Molecular Dynamics models in order to obtain results in
acceptable times, so the latest technological advances have played a decisive
and important part in this eld of research.
The presented obtained results about shock wave interaction with biological
membranes, as well as the air
ow through the alveolar surface, are part of
a new line of research usually known as "virtual experimental". This name
comes from the fact that any physical or chemical situation can be re-created
into a computer system to calculate its propagation in time.
The results of the interaction of shock waves with biological cell membranes
have been particularly satisfactory and they have opened a new line of
investigation into cancer research. A numerical proportional relation between
the shock wave impulse and the value of lateral di usion (from 9.80 to 12.84
10
.7
cm2
s
), as well as the simulation of the transient provoked by the wave
into a NPT ensemble are a successful achievement.
Other computations of this type of interaction have been simulated into an
NVE ensemble as well, however the obtained results for the lateral di usion,
in the order of 10
.7
cm2
s
, showed no trend regarding the shock wave and the
transient e ect could not be simulated.
On the other hand, the recreation of the air
ow through the alveolar
surface is an initial step into the solution of all the controversy surrounding
this extremely complex system known as alveolar surface network. An alveolar
membrane of around 7 nm has been successfully simulated in agreement with
Scarpelli's experiments.
This lipid-protein membrane model simulated can serve as a virtual experiment
in order to solve the controversy about the alveolar surface. It points
to the possibility of air
ow through a stable two-layered DPPC phospholipid
structure either from a numerical or physical and biological point of view and
the existence of an alveolar membrane at the end of the bronchial tubes. |
en_UK |