C. Watanabe

发表

Interaction energy analysis on specific binding of influenza virus hemagglutinin to avian and human sialosaccharide receptors: importance of mutation-induced structural change.

Kaori Fukuzawa, Shigenori Tanaka, Satoshi Anzaki, 2014, Journal of molecular graphics & modelling.

Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein–ligand complexes and extended clustering techniques

Kaori Fukuzawa, Shigenori Tanaka, Chiduru Watanabe, 2015 .

Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method

Kaori Fukuzawa, T. Maruyama, T. Honma, 2020, Journal of Molecular Graphics and Modelling.

Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.

T. Umehara, M. Shirouzu, T. Honma, 2022, ACS medicinal chemistry letters.

Charge clamps of lysines and hydrogen bonds play key roles in the mechanism to fix helix 12 in the agonist and antagonist positions of estrogen receptor α: intramolecular interactions studied by the ab initio fragment molecular orbital method.

Kaori Fukuzawa, Shigenori Tanaka, C. Watanabe, 2014, The journal of physical chemistry. B.

Hydration of ligands of influenza virus neuraminidase studied by the fragment molecular orbital method.

Kaori Fukuzawa, Y. Komeiji, C. Watanabe, 2016, Journal of molecular graphics & modelling.

Towards good correlation between fragment molecular orbital interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase

Kaori Fukuzawa, T. Honma, Shigenori Tanaka, 2018, Computational and structural biotechnology journal.

Structural basis of protein arginine rhamnosylation by glycosyltransferase EarP

S. Yokoyama, Y. Yamaguchi, Takehiro Suzuki, 2018, Nature Chemical Biology.

Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies.

Y. Urade, M. Shirouzu, K. Inaka, 2018, Bioorganic & medicinal chemistry.

Prediction of the site of CYP 3 A 4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP 3 A 4-tolterodine complex

A. Konagaya, T. Honma, C. Watanabe, 2017 .

Prediction of the site of CYP3A4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP3A4-tolterodine complex

A. Konagaya, T. Honma, C. Watanabe, 2017 .

Molecular recognition of SARS-CoV-2 spike glycoprotein: quantum chemical hot spot and epitope analyses

Kaori Fukuzawa, Shigenori Tanaka, C. Watanabe, 2020, Chemical science.

Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical calculation database for large biomolecules

Kaori Fukuzawa, T. Honma, Shigenori Tanaka, 2019, Chem-Bio Informatics Journal.

Intermolecular Interaction Analyses on SARS-CoV-2 Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/peptide Using Fragment Molecular Orbital Calculation

Kaori Fukuzawa, T. Honma, T. Takagi, 2021 .

Structure–Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2

T. Umehara, K. Matsuno, M. Shirouzu, 2022, ACS medicinal chemistry letters.

Structural basis of transcription regulation by CNC family transcription factor, Nrf2

M. Shiina, Ko Sato, K. Ogata, 2022, Nucleic acids research.

Explicit solvation modulates intra- and inter-molecular interactions within DNA: Electronic aspects revealed by the ab initio fragment molecular orbital (FMO) method

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2015 .

An interpretation of positional displacement of the helix12 in nuclear receptors: preexistent swing-up motion triggered by ligand binding.

Shigenori Tanaka, C. Watanabe, Hirofumi Watanabe, 2010, Biochimica et biophysica acta.

Analysis of Global Ecosystem Ecology by Fragment Molecular Orbital (FMO) Method ‒ Analyses of the interactions between virus hemagglutinins and their receptors ‒

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2014 .

The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA.

Shintaro Iwasaki, Kaori Fukuzawa, Nicholas T Ingolia, 2019, Molecular cell.

Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti

Y. Fujikawa, Kaori Fukuzawa, T. Hirokawa, 2022, BMC Biology.

Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins

Kaori Fukuzawa, T. Honma, C. Watanabe, 2021, J. Chem. Inf. Model..

Intermolecular Interaction Analyses on SARS-CoV-2 Spike Protein Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/Peptide Using Fragment Molecular Orbital Calculation

Kaori Fukuzawa, T. Honma, T. Takagi, 2021, The journal of physical chemistry letters.

Development of the four-body corrected fragment molecular orbital (FMO4) method

Kaori Fukuzawa, Yuji Mochizuki, Takayuki Tsukamoto, 2012 .

Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method

Y. Shigeta, M. Nakano, C. Watanabe, 2015 .

Modeling of peptide–silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations

Kaori Fukuzawa, Yuji Mochizuki, Takayuki Tsukamoto, 2013 .

How to Perform FMO Calculation in Drug Discovery

Kaori Fukuzawa, Tatsuya Nakano, Chiduru Watanabe, 2021 .

Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design.

Kaori Fukuzawa, Yuji Mochizuki, Akifumi Kato, 2013, Journal of molecular graphics & modelling.

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit

Kaori Fukuzawa, C. Watanabe, Yoshio Okiyama, 2023, The journal of physical chemistry letters.

FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

Noriyuki Kurita, Kaori Fukuzawa, Tatsuya Takagi, 2021, J. Chem. Inf. Model..

Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson-Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies.

Kaori Fukuzawa, T. Nakano, C. Watanabe, 2018, The journal of physical chemistry. B.

Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach

Kaori Fukuzawa, Shigeyuki Yokoyama, Shigenori Tanaka, 2017, J. Chem. Inf. Model..

Statistical correction to effective interactions in the fragment molecular orbital method

Shigenori Tanaka, Chiduru Watanabe, Yoshio Okiyama, 2013 .

The ABINIT-MP Program

Hirotoshi Mori, Yoshinobu Akinaga, Yuto Komeiji, 2021 .

High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning

Tomohide Masuda, Mitsunori Ikeguchi, Hiroshi Ueda, 2020, J. Chem. Inf. Model..

Development of an Automated FMO Calculation Protocol to Construction of FMO Database

C. Watanabe, Hirofumi Watanabe, Yoshio Okiyama, 2021 .

Brain Wave (EEG) AI Analysis for the DX Era

A. Konagaya, E. Yonemochi, Kazuma Kaitoh, 2022 .

Development of FMODB and Auto -FMO protocol through 2022

Ryusuke Sawada, Michio Iwata, M. Sekijima, 2022 .