Takaba K - Search Results

1

Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.

Takaba K, Watanabe C, Tokuhisa A, Akinaga Y, Ma B, Kanada R, Araki M, Okuno Y, Kawashima Y, Moriwaki H, Kawashita N, Honma T, Fukuzawa K, Tanaka S. Takaba K, et al. J Comput Chem. 2022 Jul 30;43(20):1362-1371. doi: 10.1002/jcc.26940. Epub 2022 Jun 9. J Comput Chem. 2022. PMID: 35678372

2

Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy.

Atobe M, Serizawa T, Yamakawa N, Takaba K, Nagano Y, Yamaura T, Tanaka E, Tazumi A, Bito S, Ishiguro M, Kawanishi M. Atobe M, et al. Among authors: takaba k. J Med Chem. 2020 Jul 9;63(13):7143-7162. doi: 10.1021/acs.jmedchem.0c00449. Epub 2020 Jun 29. J Med Chem. 2020. PMID: 32551607

3

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

Takaya D, Watanabe C, Nagase S, Kamisaka K, Okiyama Y, Moriwaki H, Yuki H, Sato T, Kurita N, Yagi Y, Takagi T, Kawashita N, Takaba K, Ozawa T, Takimoto-Kamimura M, Tanaka S, Fukuzawa K, Honma T. Takaya D, et al. Among authors: takaba k. J Chem Inf Model. 2021 Feb 22;61(2):777-794. doi: 10.1021/acs.jcim.0c01062. Epub 2021 Jan 29. J Chem Inf Model. 2021. PMID: 33511845

4

Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins.

Takaba K, Tran DP, Kitao A. Takaba K, et al. J Chem Phys. 2020 Jun 14;152(22):225101. doi: 10.1063/5.0004654. J Chem Phys. 2020. PMID: 32534517

5

EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment.

Wang Y, Pulido I, Takaba K, Kaminow B, Scheen J, Wang L, Chodera JD. Wang Y, et al. Among authors: takaba k. J Phys Chem A. 2024 May 8. doi: 10.1021/acs.jpca.4c01287. Online ahead of print. J Phys Chem A. 2024. PMID: 38717302

6

End-to-end differentiable construction of molecular mechanics force fields.

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Bruce Macdonald HE, Takaba K, Chodera JD. Wang Y, et al. Among authors: takaba k. Chem Sci. 2022 Sep 8;13(41):12016-12033. doi: 10.1039/d2sc02739a. eCollection 2022 Oct 26. Chem Sci. 2022. PMID: 36349096 Free PMC article.

7

Erratum: "Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins" [J. Chem. Phys. 152, 225101 (2020)].

Takaba K, Tran DP, Kitao A. Takaba K, et al. J Chem Phys. 2020 Nov 7;153(17):179902. doi: 10.1063/5.0032465. J Chem Phys. 2020. PMID: 33167629 No abstract available.

8

Comprehensive Application of XFEL Microcrystallography for Challenging Targets in Various Organic Compounds.

Takaba K, Maki-Yonekura S, Inoue I, Tono K, Fukuda Y, Shiratori Y, Peng Y, Morimoto J, Inoue S, Higashino T, Sando S, Hasegawa T, Yabashi M, Yonekura K. Takaba K, et al. J Am Chem Soc. 2024 Mar 6;146(9):5872-5882. doi: 10.1021/jacs.3c11523. Epub 2024 Feb 28. J Am Chem Soc. 2024. PMID: 38415585

9

A Dynamic Elbow Testing Apparatus for Simulating Elbow Joint Motion in Varying Shoulder Positions.

Yamakawa S, Wilps TJ, Takaba K, Chan CK, Takeuchi S, Kaufmann RA, Debski RE. Yamakawa S, et al. Among authors: takaba k. J Hand Surg Glob Online. 2023 Aug 31;5(6):823-827. doi: 10.1016/j.jhsg.2023.07.017. eCollection 2023 Nov. J Hand Surg Glob Online. 2023. PMID: 38106931 Free PMC article.

10

Author Correction: Structural resolution of a small organic molecule by serial X-ray free-electron laser and electron crystallography.

Takaba K, Maki-Yonekura S, Inoue I, Tono K, Hamaguchi T, Kawakami K, Naitow H, Ishikawa T, Yabashi M, Yonekura K. Takaba K, et al. Nat Chem. 2023 Dec 13. doi: 10.1038/s41557-023-01406-8. Online ahead of print. Nat Chem. 2023. PMID: 38093094 No abstract available.

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