Biological systems
Biological systems
This is the most recent research line and we have just started
to work on it. In this area we pretend to focus our attention and effort
during the next years. Some initial goals of this research are:
Separation of racemic mixtures.
A large number of biological molecules present optical isomerism.
From an industrial point of view it would be of great interest
to be able to separate optical isomers of type L from optical
isomers of type D (or if your prefer optical isomers of type R
from optical isomers of type S). A possible route to achieve this
goal is by freezing the optical isomers, so that they separate into
different type of solids. This is not always possible (Pasteur's
clasic example is the rather the exception than the rule). By using
computer simulation we pretend to improve our understanding of the
factors that determine separation of optical isomers in the solid
phase. This understanding may be useful to design chemical modifications
of a molecule that allow to separate the optical isomers in the solid
phase.
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Water.
Water is always present in biological systems. It would be of
great interest to obtain a potential model for water able to
describe as accurately as possible the properties of water.
This is even more important if one realizes that a good model
of water is needed when simulating biological molecules (proteins,
DNA) in water.
Simulation of aminoacids and peptides.
We are planning of performing simulations of aminoacids and small
peptides in water, incorporating techniques available only during
the last years, configurational bias, Ewald sums...
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Simulation of simple models of proteins.
We also pretend to perform simulations of proteins using simple
models. In particualr we pretend to improve our understanding of
the factors that affect/help the formation of protein crystals
which are required to perform X Ray diffraction to provide the
structure of the protein.
