東京大学 · 生化学・遺伝学・分子生物学
Mochizuki教授の研究室は、大規模分子系における量子化学的計算手法の開発と応用を柱としています。特に、フラグメント分子軌道法（FMO）を基盤に、タンパク質・リガンド複合体やウイルス酵素、ナノ材料などの電子相関効果を高精度に取り込む大規模スケールの計算を実現しています。近年では、SARS-CoV-2のプロテアーゼやスパイクタンパク質の分子間相互作用解析にも応用し、医薬創出やバイオメディスン分野への貢献を進めています。
Figures are computed from collected data and may differ slightly.
Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnolog
The worldwide spread of COVID-19 (new coronavirus found in 2019) is an emergent issue to be tackled. In fact, a great amount of works in various fields have been made in a rather short period. Here, we report a fragment molecular orbital (FMO) based interaction analysis on a complex between the SARS-CoV-2 main protease (Mpro) and its peptide-like inhibitor N3 (PDB ID: 6LU7). The target inhibitor molecule was segmented into five fragments in order to capture site specific interactions with amino
Trivalent actinides and their lanthanide homologues are being scrutinized for their potential health risk when ingested as a result of a range of industrial activities such as mining. Importantly, these ions are known to exhibit high affinity towards calmodulin (CaM). In case of their inadvertent uptake, the holoproteins that are occupied by these cations may block signal transduction pathways or increase the concentration of these ions in intact cells, which could lead to accumulation in human
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