High Performance Computing for Bio-Molecular Science.
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Accession number;03A0133879
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| Title;High Performance Computing for Bio-Molecular Science. |
| Author;
AIDA(HYUGAJI) S
(Tokai Univ.)
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Journal Title;NEC Res Dev
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Journal Code:G0138A
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ISSN:0547-051X
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VOL.44;NO.1;PAGE.127-130(2003)
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| Figure&Table&Reference;FIG.2, TBL.3, REF.11 |
| Pub. Country;Japan |
| Language;English |
| Abstract;High performance computing for molecular biology based on quantum chemistry is a key technology for investigating mechanisms of bio-related phenomena and their functions of bio-molecules. Although new computational methods, which make it possible to calculate large molecules, are currently being developed actively, the quantum mechanical calculations still require enormous computational resources, and even current high-end supercomputers are still not satisfactory for practical use in such biological research fields. In this paper, the computational features of prototype simulations on the interaction between mannose-binding protein and mannose with simplified QM/MM methodologies, which shows good agreement with experimental results, are presented. From the executions, the expected performance for in silico screening is estimated. It is suggested that the in silico screening of over 100,000 compounds requires a computer that has a better than 10PFLOPS peak performance, which is about 250 times faster than the fastest existing supercomputer in the world. In order to reduce the cost of biological experiments for achieving drug discovery or designing on a computer, further progress in high-performance computing technology is urgently required. (author abst.) |
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