Presentation Information
[17a-PB3-10]Recent Applications of MD-FMO Combination Calculations with supercomputer Fugaku
〇Yuji Mochizuki1,2, Mitsumi Onodera1, Tomoka Tomoka Deya1, Yuki Nakamura1, Seitaro Okurani1, Daiki Arai1, Ryohei Yoshine1, Yoshinori Hirano3, Eiji Yamamoto3, Kenji Yasuoka3, Koji Okuwaki1,4, Hideo Doi1 (1.Rikkyo Univ., 2.Univ. Tokyo., 3.Keio Univ., 4.JSOL Corp.)
Keywords:
FMO,MD,Fugaku
The computational capabilities of the supercomputer "Fugaku" facilitated a series of FMO calculations for multi-sample structures generated by MD simulations. This enabled statistical interaction analyses to be conducted, considering structural fluctuations under hydration conditions. The present poster demonstrates recent computational applications using examples such as the estrogen receptor-environmental hormone complex, RNA-dependent RNA polymerase and its inhibitor, and the CRISPR-Cas9 system.