Computational modelling of organophosphorous pesticides – density functional theory calculations
Апстракт
Application of computational methods to the investigation of organophosphorous pesticides (OPs) represents an inevitable step towards the complete understanding of their behavior in any type of environment. Two major directions are modelling of 1) OP interactions with biomolecules, and 2) their adsorption on inorganic materials. In silico investigation of OP interactions with biomolecules is important in the systematic studies of toxicity, for example when the influence of particular functional groups on the overall toxicity is evaluated. Moreover, it is useful when designing potential antidotes and neutralizing agents. On the other hand, investigation of organophosphate interactions with various adsorbent surfaces can provide insight into the efficiency of their removal from the contaminated media - water, soil and air - by adsorption onto various, properly designed substrates. Implementation of in silico methods also reduces the exposure of the laboratory staff and equipment to the p...otential hazards from these highly toxic substances. Density functional theory (DFT) is a powerful tool for determining of the electronic properties of molecular systems. In investigations of organophosphate pesticides, it has a large-scale application in the estimation of reactivity of the functional groups towards substrates of nterest (for example through calculation of Fukui indices). Organophosphate molecule properties, such as geometry, dipole moment, charge distribution, ionization potential and electron affinity, obtained by DFT, are used as descriptors – input parameters for further semiempirical modelling of their interactions with biomolecules. Calculation of adsorption properties on the selected substrates – adsorption geometry, binding strength and charge distribution between the molecule and substrate, are used for the design of innovative, and understanding of existing materials for adsorption, degradation and sensing of organophosphate pesticides. © 2020 Nova Science Publishers, Inc.
Кључне речи:
Adsorptive removal / Density functional theory / Environmental protection / Organophosphorous pesticides / ToxicityИзвор:
Organophosphate Pesticides, 2020, 75-97Колекције
Институција/група
VinčaTY - CHAP AU - Vasić Anićijević, Dragana D. PY - 2020 UR - https://vinar.vin.bg.ac.rs/handle/123456789/9741 AB - Application of computational methods to the investigation of organophosphorous pesticides (OPs) represents an inevitable step towards the complete understanding of their behavior in any type of environment. Two major directions are modelling of 1) OP interactions with biomolecules, and 2) their adsorption on inorganic materials. In silico investigation of OP interactions with biomolecules is important in the systematic studies of toxicity, for example when the influence of particular functional groups on the overall toxicity is evaluated. Moreover, it is useful when designing potential antidotes and neutralizing agents. On the other hand, investigation of organophosphate interactions with various adsorbent surfaces can provide insight into the efficiency of their removal from the contaminated media - water, soil and air - by adsorption onto various, properly designed substrates. Implementation of in silico methods also reduces the exposure of the laboratory staff and equipment to the potential hazards from these highly toxic substances. Density functional theory (DFT) is a powerful tool for determining of the electronic properties of molecular systems. In investigations of organophosphate pesticides, it has a large-scale application in the estimation of reactivity of the functional groups towards substrates of nterest (for example through calculation of Fukui indices). Organophosphate molecule properties, such as geometry, dipole moment, charge distribution, ionization potential and electron affinity, obtained by DFT, are used as descriptors – input parameters for further semiempirical modelling of their interactions with biomolecules. Calculation of adsorption properties on the selected substrates – adsorption geometry, binding strength and charge distribution between the molecule and substrate, are used for the design of innovative, and understanding of existing materials for adsorption, degradation and sensing of organophosphate pesticides. © 2020 Nova Science Publishers, Inc. T2 - Organophosphate Pesticides T1 - Computational modelling of organophosphorous pesticides – density functional theory calculations SP - 75 SP - 75 EP - 97 EP - 97 UR - https://hdl.handle.net/21.15107/rcub_vinar_9741 ER -
@inbook{ author = "Vasić Anićijević, Dragana D.", year = "2020", abstract = "Application of computational methods to the investigation of organophosphorous pesticides (OPs) represents an inevitable step towards the complete understanding of their behavior in any type of environment. Two major directions are modelling of 1) OP interactions with biomolecules, and 2) their adsorption on inorganic materials. In silico investigation of OP interactions with biomolecules is important in the systematic studies of toxicity, for example when the influence of particular functional groups on the overall toxicity is evaluated. Moreover, it is useful when designing potential antidotes and neutralizing agents. On the other hand, investigation of organophosphate interactions with various adsorbent surfaces can provide insight into the efficiency of their removal from the contaminated media - water, soil and air - by adsorption onto various, properly designed substrates. Implementation of in silico methods also reduces the exposure of the laboratory staff and equipment to the potential hazards from these highly toxic substances. Density functional theory (DFT) is a powerful tool for determining of the electronic properties of molecular systems. In investigations of organophosphate pesticides, it has a large-scale application in the estimation of reactivity of the functional groups towards substrates of nterest (for example through calculation of Fukui indices). Organophosphate molecule properties, such as geometry, dipole moment, charge distribution, ionization potential and electron affinity, obtained by DFT, are used as descriptors – input parameters for further semiempirical modelling of their interactions with biomolecules. Calculation of adsorption properties on the selected substrates – adsorption geometry, binding strength and charge distribution between the molecule and substrate, are used for the design of innovative, and understanding of existing materials for adsorption, degradation and sensing of organophosphate pesticides. © 2020 Nova Science Publishers, Inc.", journal = "Organophosphate Pesticides", booktitle = "Computational modelling of organophosphorous pesticides – density functional theory calculations", pages = "75-75-97-97", url = "https://hdl.handle.net/21.15107/rcub_vinar_9741" }
Vasić Anićijević, D. D.. (2020). Computational modelling of organophosphorous pesticides – density functional theory calculations. in Organophosphate Pesticides, 75-97. https://hdl.handle.net/21.15107/rcub_vinar_9741
Vasić Anićijević DD. Computational modelling of organophosphorous pesticides – density functional theory calculations. in Organophosphate Pesticides. 2020;:75-97. https://hdl.handle.net/21.15107/rcub_vinar_9741 .
Vasić Anićijević, Dragana D., "Computational modelling of organophosphorous pesticides – density functional theory calculations" in Organophosphate Pesticides (2020):75-97, https://hdl.handle.net/21.15107/rcub_vinar_9741 .