Chuman H - Search Results

1

Combined QM/MM (ONIOM) and QSAR approach to the study of complex formation of matrix metalloproteinase‑9 with a series of biphenylsulfonamides−LERE-QSAR analysis (V).

Yoshida T, Hitaoka S, Mashima A, Sugimoto T, Matoba H, Chuman H. Yoshida T, et al. Among authors: chuman h. J Phys Chem B. 2012 Aug 30;116(34):10283-9. doi: 10.1021/jp305476x. Epub 2012 Aug 17. J Phys Chem B. 2012. PMID: 22845734

2

Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures.

Yoshida T, Munei Y, Hitaoka S, Chuman H. Yoshida T, et al. Among authors: chuman h. J Chem Inf Model. 2010 May 24;50(5):850-60. doi: 10.1021/ci100068w. J Chem Inf Model. 2010. PMID: 20415451

3

Density functional theory study of hydrogen atom abstraction from a series of para-substituted phenols: why is the Hammett σ(p)+ constant able to represent radical reaction rates?

Yoshida T, Hirozumi K, Harada M, Hitaoka S, Chuman H. Yoshida T, et al. Among authors: chuman h. J Org Chem. 2011 Jun 3;76(11):4564-70. doi: 10.1021/jo200450p. Epub 2011 May 2. J Org Chem. 2011. PMID: 21500806

4

Correlation analyses on binding affinity of sialic acid analogues and anti-influenza drugs with human neuraminidase using ab initio MO calculations on their complex structures--LERE-QSAR analysis (IV).

Hitaoka S, Matoba H, Harada M, Yoshida T, Tsuji D, Hirokawa T, Itoh K, Chuman H. Hitaoka S, et al. Among authors: chuman h. J Chem Inf Model. 2011 Oct 24;51(10):2706-16. doi: 10.1021/ci2002395. Epub 2011 Sep 13. J Chem Inf Model. 2011. PMID: 21870866

5

Reassessment of Hammett σ as an effective parameter representing intermolecular interaction energy-links between traditional and modern QSAR approaches.

Yoshida T, Shimizu M, Harada M, Hitaoka S, Chuman H. Yoshida T, et al. Among authors: chuman h. Bioorg Med Chem Lett. 2012 Jan 1;22(1):124-8. doi: 10.1016/j.bmcl.2011.11.047. Epub 2011 Nov 20. Bioorg Med Chem Lett. 2012. PMID: 22172696

6

A simple and efficient dispersion correction to the Hartree-Fock theory.

Yoshida T, Mashima A, Sasahara K, Chuman H. Yoshida T, et al. Among authors: chuman h. Bioorg Med Chem Lett. 2014 Feb 15;24(4):1037-42. doi: 10.1016/j.bmcl.2014.01.020. Epub 2014 Jan 15. Bioorg Med Chem Lett. 2014. PMID: 24484898

7

A QSAR study on the inhibition mechanism of matrix metalloproteinase-12 by arylsulfone analogs based on molecular orbital calculations.

Hitaoka S, Chuman H, Yoshizawa K. Hitaoka S, et al. Among authors: chuman h. Org Biomol Chem. 2015 Jan 21;13(3):793-806. doi: 10.1039/c4ob01843e. Org Biomol Chem. 2015. PMID: 25406681

8

A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

Yoshida T, Hayashi T, Mashima A, Chuman H. Yoshida T, et al. Among authors: chuman h. Bioorg Med Chem Lett. 2015 Oct 1;25(19):4179-84. doi: 10.1016/j.bmcl.2015.08.008. Epub 2015 Aug 7. Bioorg Med Chem Lett. 2015. PMID: 26292629

9

A simple and efficient dispersion correction to the Hartree-Fock theory (3): A comprehensive performance comparison of HF-Dtq with MP2 and DFT-Ds.

Yoshida T, Hayashi T, Mashima A, Sasahara K, Chuman H. Yoshida T, et al. Among authors: chuman h. Bioorg Med Chem Lett. 2016 Jan 15;26(2):589-593. doi: 10.1016/j.bmcl.2015.11.061. Epub 2015 Nov 29. Bioorg Med Chem Lett. 2016. PMID: 26646216

10

Correlation analyses on binding affinity of sialic acid analogues with influenza virus neuraminidase-1 using ab initio MO calculations on their complex structures.

Hitaoka S, Harada M, Yoshida T, Chuman H. Hitaoka S, et al. Among authors: chuman h. J Chem Inf Model. 2010 Oct 25;50(10):1796-805. doi: 10.1021/ci100225b. J Chem Inf Model. 2010. PMID: 20863103

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