Dmitri G. Fedorov 研究室

主宰者：Dmitri G. Fedorov

産業技術総合研究所

AI 要約（直近 5 年の研究成果）

本研究室は、タンパク質や生体分子の相互作用を量子化学計算により解析する研究を行っています。特に、断片分子軌道（FMO）法という計算手法を中核としており、これは大規模な分子系を小さな断片に分割して計算することで、タンパク質やタンパク質-配体複合体などの巨大な系を効率的に扱うことを可能にします。研究の主な対象は、水素結合や静電相互作用、電荷移動など、タンパク質内や分子間で生じる弱い相互作用の本質です。手法としては、密度汎関数理論や結合クラスター法などの最新の量子化学アプローチをFMO法と組み合わせ、複数の分子環境や溶液条件を考慮した高精度な計算を実施しています。周期構造の結晶やタンパク質内の光活性物質の励起状態、金属イオンのタンパク質への結合機構など、多様な対象系に対応できる拡張も進めています。これらの研究を通じ、相互作用の個々の成分（分極や電荷移動など）を定量化し、視覚化することで、タンパク質の機能発現やリガンド結合の仕組みを原子レベルで理解することを目指しています。こうした知見は、医薬品開発やバイオセンサー設計といった応用分野へも展開されています。

※ AI（Claude）が、公開されている論文要旨から研究の問い・手法・主要な発見を事実情報として抽出・再構成して自動生成しています。誤りを含む可能性があるため、正確性は研究室公式情報でご確認ください。

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研究成果（34 件）

[2026] Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jcim.5c02954
[2026] Hybrid Solvation Model for Analyzing the Binding of Yttrium and Calcium Cations to the Lanmodulin Protein Using the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jcim.6c00602
[2026] Heterogeneous solvation model for the fragment molecular orbital method
DOI: https://doi.org/10.1088/2516-1075/ae7867
[2025] Analyzing Many‐Body Charge Transfer Effects With the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1002/jcc.70128
[2025] Decomposition Analysis for Visualization of Noncovalent Interactions Based on the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jctc.4c01654
[2025] Quantum Mechanics-Based Ranking of Predicted Proteolysis Targeting Chimeras-Mediated Ternary Complexes
DOI: https://doi.org/10.1021/acsmedchemlett.4c00534
[2025] Polarization and basis set superposition error in interaction energies in the fragment molecular orbital method
DOI: https://doi.org/10.1063/5.0294074
[2024] Importance of Charge Balance for the Embedding of Zwitterionic Solutes in the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jpca.4c07218
[2024] Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and Polarization
DOI: https://doi.org/10.1021/acs.jpca.3c06293
[2024] Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method
DOI: https://doi.org/10.1002/jcc.27345

続きを表示（残り 24 件）

[2024] The Peptide Bond: Resonance Increases Bond Order and Complicates Fragmentation
DOI: https://doi.org/10.1002/cphc.202400170
[2024] Partition analysis of dipole moments in solution applied to functional groups in polypeptide motifs
DOI: https://doi.org/10.1039/d4cp01654h
[2024] Cover Feature: The Peptide Bond: Resonance Increases Bond Order and Complicates Fragmentation (ChemPhysChem 14/2024)
DOI: https://doi.org/10.1002/cphc.202481403
[2024] Effect of Direct and Water-Mediated Interactions on the Identification of Hotspots in Biomolecular Complexes with Multiple Subsystems
DOI: https://doi.org/10.1021/acs.jcim.4c00973
[2024] Fragmentation of disulfide bonds in the fragment molecular orbital method
DOI: https://doi.org/10.1016/j.comptc.2024.114885
[2023] Multi-level parallelization of quantum-chemical calculations
DOI: https://doi.org/10.1063/5.0144917
[2023] Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jctc.2c01177
[2023] Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster Level
DOI: https://doi.org/10.1021/acs.jpca.3c04847
[2022] The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization
DOI: https://doi.org/10.1039/d1cp05851g
[2022] Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jcim.2c00457
[2022] The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides
DOI: https://doi.org/10.3390/ijms232113514
[2022] Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jpclett.2c00040
[2022] Cover Feature: Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers (Chem. Eur. J. 12/2022)
DOI: https://doi.org/10.1002/chem.202200378
[2022] Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method
DOI: https://doi.org/10.1063/5.0131256
[2022] Polarization energies in the fragment molecular orbital method
DOI: https://doi.org/10.1002/jcc.26869
[2022] Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method
DOI: https://doi.org/10.1021/acs.jpca.1c10229
[2022] Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers
DOI: https://doi.org/10.1002/chem.202104481
[2022] Towards a quantitative description of excitonic couplings in photosynthetic pigment–protein complexes: quantum chemistry driven multiscale approaches
DOI: https://doi.org/10.1039/d1cp03566e
[2021] Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time-dependent density functional theory
DOI: https://doi.org/10.1007/s43630-021-00039-5
[2021] Partitioning of the Vibrational Free Energy
DOI: https://doi.org/10.1021/acs.jpclett.1c01823
[2021] The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions
DOI: https://doi.org/10.1063/5.0039520
[2021] Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic Systems
DOI: https://doi.org/10.1021/acs.jpclett.1c02510
[2021] The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer
DOI: https://doi.org/10.1016/j.omtn.2021.07.015
[2021] Electron density from the fragment molecular orbital method combined with density-functional tight-binding
DOI: https://doi.org/10.1016/j.cplett.2021.138900

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AI 要約（直近 5 年の研究成果）

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関連研究室(8 件)

研究成果（34 件）

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