Quantum mechanics descriptors in a nano-QSAR model to predict metal oxide nanoparticles toxicity in human keratinous cells-Reference-Cited by-同舟云学术

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Quantum mechanics descriptors in a nano-QSAR model to predict metal oxide nanoparticles toxicity in human keratinous cells

Published:2021-08 Issue:8 Volume:23 Page:
ISSN:1388-0764
Container-title:Journal of Nanoparticle Research
language:en
Short-container-title:J Nanopart Res

Author:

Sifonte Eliecer Peláez,Castro-Smirnov Fidel Antonio^ORCID,Jimenez Argenis Adrian Soutelo,Diez Héctor Raúl González,Martínez Fernando Guzmán

Publisher

Springer Science and Business Media LLC

Subject

Condensed Matter Physics,General Materials Science,Modelling and Simulation,General Chemistry,Atomic and Molecular Physics, and Optics,Bioengineering

Link

https://link.springer.com/content/pdf/10.1007/s11051-021-05288-0.pdf

Reference34 articles.

1. Beyer M, Williams ER, Bondybey VE (1999) Unimolecular reactions of dihydrated alkaline earth metal dications M2+(H2O)2, M = Be, Mg, Ca, Sr, and Ba: salt-bridge mechanism in the proton-transfer reaction M2+(H2O)2 → MOH+ + H3O+. J Am Chem Soc 121(7):1565–1573. https://doi.org/10.1021/ja982653+

2. De Oliveira DB, Gaudio AC (2000) BuildQSAR: a new computer program for QSAR analysis. Quant Struct-Act Relat 19(6):599–601

3. Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitric˘a T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, Kranz JJ, Köhler C, Kowalczyk T, Kubaˇr T, Lee IS, Lutsker V, Maurer RJ, Min SK, Mitchell I, Negre C, Niehaus TA, Niklasson AMN, Page AJ, Pecchia A, Penazzi G, Persson MP, Rˇ ezácˇ J, Sánchez CG, Sternberg M, Stöhr M, Stuckenberg F, Tkatchenko A, Yu VW-z, Frauenheim T, (2016) DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. J Chem Phys 152(12)

4. Enoch SJ (2010) The use of quantum mechanics derived descriptors in computational toxicology. In: Puzyn T, Leszczynski J, Cronin M (eds) Recent Advances in QSAR Studies. Challenges and Advances in Computational Chemistry and Physics, vol 8. Springer, Dordrecht, New York, pp 13–28. https://doi.org/10.1007/978-1-4020-9783-6_2

5. Etienne T, Michaux C, Monari A, Assfeld X, Perpète EA (2014) Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model. Dyes Pigments 100:24–31. https://doi.org/10.1016/j.dyepig.2013.07.017

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