The University of Tokyo · 생화학·유전·분자생물학
Yuji Mochizuki 교수의 연구실은 대규모 분자 시스템, 특히 생체분자 및 나노소재의 전자 구조와 상호작용을 고정밀 이론적 방법으로 분석하는 데 전문성을 가진다. 주로 분자 궤도 이론(Fragment Molecular Orbital, FMO)을 기반으로 한 고정밀 양자역학 계산을 활용해 단백질-리간드 상호작용, 바이러스 단백질의 기능 기전, 그리고 고분자 전해질 막의 나노구조를 연구한다. 최근에는 코로나19 바이러스의 주요 단백질과의 상호작용 분석을 통해 약물 설계에 기여하는 응용 연구도 진행 중이다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
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
