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Simulating Biomolecules on the Petascale Supercomputers...

by Sadaf R Alam, Pratul K Agarwal, George A Geist Ii
Publication Type
Book
Publication Date
Publisher Name
CRC Press
Publisher Location
Boca Raton, Federated States of Micronesia, United States of America

Computing continues to make a signi cant impact on biology. A variety
of computational techniques have allowed rapid developments in design of
experiments as well as collection, storage and analysis of experimental data.
These developments have and are leading to novel insights into a variety of
biological processes. The strength of computing in biology, however, comes
from the ability to investigate those aspects of biological processes that are
either dicult or are beyond the reach of experimental techniques. Particularly
in the last 3 decades, availability of increasing computing power has had
a signi cant impact on the fundamental understanding of the biomolecules at
the molecular level. Molecular biochemists and biophysicists, through theoretical
multi-scale modeling and computational simulations, have been able
to obtain atomistic level understanding of biomolecular structure, dynamics,
folding and function. The protein folding problem, in particular, has attracted
considerable interest from a variety of researchers and simulation scientists.