Yasuoka Laboratory



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講師Dr. Milan Hodoscek (Senior Research Scientist, Center for Molecular Modeling, National Institute of Chemistry)
題目Multiscale Approach in the Studies of Chemical Reaction Pathways in Biomolecular Systems.
日時2010年11月02日(火) 17:00〜18:00
場所慶應義塾大学 理工学部 矢上キャンパス内 14棟創想館 ディスカッションルーム3
概要Recently we introduced the general multiscale approach in the CHARMM (Chemistry at HARvard Macromolecualr Mechanics) program. The methods developed in the program are suitable for studying the chemical reaction pathways and other structural and functional problems in the biological systems of a variety of sizes and scales. The methods presented explore the multilevel parallelism for very efficient use of the current computer technology such as highly parallel supercomputer. The same approach can also be employed in the more loosely connected PC clusters, with or without GPUs to achieve very good efficiency.