CPM Seminar
Advances and problems in bridging the time- and
length-scale gap in soft matter modeling
Mikko Karttunen
Biophysics & Statistical Mechanics Group
Laboratory of Computational Engineering
Helsinki University of Technology
Mesoscopic phenomena in soft matter and biological systems, e.g. colloids
and biomembranes, generally involve some form of coupling between different
characteristic time- and length-scales. Computational modeling of such
multi-scale effects requires new methodology applicable beyond the realm of
traditional techniques such as ab initio and classical molecular dynamics. In
this talk I present a promising coarse-graining strategy for linking micro-
and mesoscales in soft matter and biological systems. The approach is based
on effective pairwise interaction potentials obtained from detailed atomistic
molecular dynamics (MD) simulations, which are then used in coarse-grained
dissipative particle dynamics simulations (DPD). A simple aqueous NaCl
solution is used as a test case. With the same computational effort we are
able to simulate systems of at least one order of magnitude larger as
compared to the MD simulations. The results from the MD and DPD simulations
are found to be in excellent agreement.
In the second part of my talk, I will discuss some of the challenges related
to coarse graining biological systems and some caveats related to the
underlying molecular dynamics simulations. MD simulations of fully hydrated
pure dipalmitoylphosphatidylcholine (DPPC) bilayer are used as an example.
Thursday, February 6th 2003, 15:30
Ernest Rutherford Physics Building, R.E. Bell Conference Room (room 103)
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