Biomolecular simulations on petascale: promises and challenges
PK Agarwal and SR Alam, SCIDAC 2006: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 46, 327-333 (2006).
Proteins work as highly efficient machines at the molecular level and are responsible for a variety of processes in all living cells. There is wide interest in understanding these machines for implications in biochemical/biotechnology industries as well as in health related fields. Over the last century, investigations of proteins based on a variety of experimental techniques have provided a wealth of information. More recently, theoretical and computational modeling using large scale simulations is providing novel insights into the functioning of these machines. The next generation supercomputers with petascale computing power, hold great promises as well as challenges for the biomolecular simulation scientists. We briefly discuss the progress being made in this area.
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