Reyes, Yves Ira A., Franco, Francisco C. (2019) DFT study on the effect of proximal residues on the Mycobacterium tuberculosis catalase-peroxidase (katG) heme compound I intermediate and its bonding interaction with isoniazid. Physical Chemistry Chemical Physics, 21 (30). 16515-16525 doi:10.1039/c9cp01465a

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Reference Type	Journal (article/letter/editorial)
Title	DFT study on the effect of proximal residues on the Mycobacterium tuberculosis catalase-peroxidase (katG) heme compound I intermediate and its bonding interaction with isoniazid
Journal	Physical Chemistry Chemical Physics
Authors	Reyes, Yves Ira A.		Author
Authors	Franco, Francisco C.		Author
Year	2019	Volume	21
Issue	30
Publisher	Royal Society of Chemistry (RSC)
DOI	doi:10.1039/c9cp01465aSearch in ResearchGate
	Generate Citation Formats
Mindat Ref. ID	4037334	Long-form Identifier	mindat:1:5:4037334:0
GUID	0
Full Reference	Reyes, Yves Ira A., Franco, Francisco C. (2019) DFT study on the effect of proximal residues on the Mycobacterium tuberculosis catalase-peroxidase (katG) heme compound I intermediate and its bonding interaction with isoniazid. Physical Chemistry Chemical Physics, 21 (30). 16515-16525 doi:10.1039/c9cp01465a
Plain Text	Reyes, Yves Ira A., Franco, Francisco C. (2019) DFT study on the effect of proximal residues on the Mycobacterium tuberculosis catalase-peroxidase (katG) heme compound I intermediate and its bonding interaction with isoniazid. Physical Chemistry Chemical Physics, 21 (30). 16515-16525 doi:10.1039/c9cp01465a
In	(2019) Physical Chemistry Chemical Physics Vol. 21 (30) Royal Society of Chemistry (RSC)

	Vidossich, Pietro, Loewen, Peter C., Carpena, Xavi, Fiorin, Giacomo, Fita, Ignacio, Rovira, Carme (2014) Binding of the Antitubercular Pro-Drug Isoniazid in the Heme Access Channel of Catalase-Peroxidase (KatG). A Combined Structural and Metadynamics Investigation. The Journal of Physical Chemistry B, 118 (11). 2924-2931 doi:10.1021/jp4123425
	Karnaukh, Elizabeth A., Bravaya, Ksenia B. (2021) The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study. Physical Chemistry Chemical Physics, 23 (31) 16506-16515 doi:10.1039/d0cp06632j
	Johnsson, Kai, Schultz, Peter G. (1994) Mechanistic Studies of the Oxidation of Isoniazid by the Catalase Peroxidase from Mycobacterium tuberculosis. Journal Of The American Chemical Society, 116 (16) 7425-7426 doi:10.1021/ja00095a063
	Zhang, Ying, Heym, Beate, Allen, Bryan, Young, Douglas, Cole, Stewart (1992) The catalase—peroxidase gene and isoniazid resistance of Mycobacterium tuberculosis. Nature, 358 (6387). 591-593 doi:10.1038/358591a0
	Yepes, Diana, Jaque, Pablo, Martínez-Araya, Jorge I. (2019) Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study. Physical Chemistry Chemical Physics, 21 (30). 16601-16614 doi:10.1039/c9cp00670b
	Dong, He, Zheng, Ying, Hu, P. (2019) DFT study of furfural conversion on a Re/Pt bimetallic surface: synergetic effect on the promotion of hydrodeoxygenation. Physical Chemistry Chemical Physics, 21 (16). 8384-8393 doi:10.1039/c8cp07806h
	Kitagawa, Y., Chen, Y., Nakatani, N., Nakayama, A., Hasegawa, J. (2016) A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier. Physical Chemistry Chemical Physics, 18 (27). 18137-18144 doi:10.1039/c6cp02329k
	Zhang, Minhua, Gu, Kun, Huang, Xuewei, Chen, Yifei (2019) A DFT study on the effect of oxygen vacancies and H2O in Mn-MOF-74 on SCR reactions. Physical Chemistry Chemical Physics, 21 (35). 19226-19233 doi:10.1039/c9cp02640a
	Prakash, Om, Singh, Ranjan K. (2019) Probing self-associated intermolecular H-bonding using low-frequency SERS coupled with mid-IR SERS and DFT study: a case study of 2-MBA adsorbed on ZnO nanoparticles. Physical Chemistry Chemical Physics, 21 (38). 21431-21437 doi:10.1039/c9cp03124c
	Sun, Cuihong, Xu, Baoen, Lv, Liqiang, Zhang, Shaowen (2019) Theoretical investigation on the reaction mechanism and kinetics of a Criegee intermediate with ethylene and acetylene. Physical Chemistry Chemical Physics, 21 (30). 16583-16590 doi:10.1039/c9cp02644d
	Buttarazzi, Edoardo, Rosi, Francesco, Ciancaleoni, Gianluca (2019) Influence of halogen bonding on gold(i)–ligand bond components and DFT characterization of a gold–iodine halogen bond. Physical Chemistry Chemical Physics, 21 (36). 20478-20485 doi:10.1039/c9cp03811f

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