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Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water

Author(s):

Alina-Maria Petrescu, Mihai Viorel Putz*, Feng Chen Ifrim, Gheorghe Ilia and Virgil Paunescu   Pages 1 - 14 ( 14 )

Abstract:


Background: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acids structures, from PubChem database in a water box that simulates the environment reactions.

Objective: The major objective was to identify what happens in this procedure(LD/MM+) with the coupled species.

Method: LD/MM+ SIMULATION ( Langevin dynamics simulation).

Results: The R-Squared statistic indicates that the model as fitted by MLR , explains 90.9437% of the variability in Volume.

Conclusion: The interactions of these acids, the types of forces, and the way that these molecules can get closer to each other, in terms of total energy density, while identifying the specificities vis-à-vis of wateraromaticity or water-reactivity behaviors.

Keywords:

LD/MM+; humic substances, Langevin dynamics simulation, aristolochic acids (AA)

Affiliation:

OncoGen Centre, County Hospital "Pius Branzeu", Blvd. Liviu Rebreanu 156, RO-300736, Timisoara, Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, West University of Timisoara, Faculty of Chemistry, Biology, Geography, 16A Pestalozzi Street, 300115 Timisoara, Department of Immunology, University of Medicine and Pharmacy "Victor Babes", Eftimie Murgu Sq. 2, Timisoara, 300041, Institute of Chemistry” Coriolan Dragulescu”, 24 Mihai Viteazu Bvd. 300223, Timisoara, Department of Biology and Environmental Health, University of Medicine and Pharmacy "Victor Babes", Eftimie Murgu Sq. 2,Timisoara, 300041



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