Search Results

New binary mixtures of fungicides against Macrophomina phaseolina: Machine learning-driven QSAR, read-across prediction, and molecular dynamics simulation.

• Authors : Rahimi-Soujeh Z; Department of Plant Pathology, Faculty of Agriculture, Tarbiat Modares University, Tehran, Iran.; Safaie N

Subjects: Fungicides, Industrial*/Fungicides, Industrial*/Fungicides, Industrial*/chemistry ; Quantitative Structure-Activity Relationship* ; Machine Learning*

• Source: Chemosphere [Chemosphere] 2024 Oct; Vol. 366, pp. 143533. Date of Electronic Publication: 2024 Oct 16.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

A computational investigation of DMSO/water separation through functionalized GO multilayer nanosheet membrane using molecular dynamics simulation and deep neural network model for membrane performance prediction.

• Authors : Alizadeh M; Department of Chemical Engineering, Sahand University of Technology, Tabriz, Iran.; Hasanzadeh A

Subjects: Dimethyl Sulfoxide*/Dimethyl Sulfoxide*/Dimethyl Sulfoxide*/chemistry ; Molecular Dynamics Simulation*; Fluorine

• Source: Chemosphere [Chemosphere] 2024 Feb; Vol. 349, pp. 140802. Date of Electronic Publication: 2023 Dec 02.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Molecular dynamics investigation of IEPOX chemical behavior at the interface and in the bulk phase of acidic aerosols.

• Authors : Liu X; School of Environmental Engineering, Henan University of Technology, Zhengzhou, Henan, 450001, China.; Ma X

Subjects: Aerosols*/Aerosols*/Aerosols*/chemistry ; Molecular Dynamics Simulation* ; Butadienes*/Butadienes*/Butadienes*/chemistry

• Source: Chemosphere [Chemosphere] 2024 Nov; Vol. 367, pp. 143586. Date of Electronic Publication: 2024 Oct 19.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Evaluation of surfactant-aided polycyclic aromatic hydrocarbon biodegradation by molecular docking and molecular dynamic simulation in the marine environment.

• Authors : Bavadi M; Faculty of Engineering and Applied Science, Memorial University, St. John's, NL, A1B 3X5, Canada.; Zhu Z

Subjects: Biodegradation, Environmental* ; Polycyclic Aromatic Hydrocarbons*/Polycyclic Aromatic Hydrocarbons*/Polycyclic Aromatic Hydrocarbons*/metabolism ; Polycyclic Aromatic Hydrocarbons*/Polycyclic Aromatic Hydrocarbons*/Polycyclic Aromatic Hydrocarbons*/chemistry

• Source: Chemosphere [Chemosphere] 2024 Jun; Vol. 358, pp. 142171. Date of Electronic Publication: 2024 May 05.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Law and mechanism analysis of biodegradability of polychlorinated naphthalenes based on principal component analysis, QSAR models, molecular docking and molecular dynamics simulation.

• Authors : Gu W; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China. Electronic address: .; Li Q

Subjects: Biodegradation, Environmental* ; Molecular Docking Simulation* ; Molecular Dynamics Simulation*

• Source: Chemosphere [Chemosphere] 2020 Mar; Vol. 243, pp. 125427. Date of Electronic Publication: 2019 Nov 20.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Thyroid hormone activities of neutral and anionic hydroxylated polybrominated diphenyl ethers to thyroid receptor β: A molecular dynamics study.

• Authors : Xu Q; College of Geography and Environmental Sciences, Zhejiang Normal University, Yingbin Avenue 688, 321004, Jinhua, China.; Li J

Subjects: Halogenated Diphenyl Ethers*/Halogenated Diphenyl Ethers*/Halogenated Diphenyl Ethers*/metabolism ; Molecular Dynamics Simulation*; Humans

• Source: Chemosphere [Chemosphere] 2023 Jan; Vol. 311 (Pt 1), pp. 136920. Date of Electronic Publication: 2022 Oct 20.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Heterogeneous catalysis mediated by light, electricity and enzyme via machine learning: Paradigms, applications and prospects.

• Authors : Zhang W; Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, 518055, People's Republic of China.; Huang W

Subjects: Electricity* ; Molecular Dynamics Simulation*; Catalysis

• Source: Chemosphere [Chemosphere] 2022 Dec; Vol. 308 (Pt 3), pp. 136447. Date of Electronic Publication: 2022 Sep 15.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Identification of molecular initiating events and key events leading to endocrine disrupting effects of PFOA: Integrated molecular dynamic, transcriptomic, and proteomic analyses.

• Authors : Guan R; School of Pharmacy, Lanzhou University, Lanzhou, 730000, China.; Luan F

Subjects: Molecular Dynamics Simulation* ; Receptors, Estrogen*/Receptors, Estrogen*/Receptors, Estrogen*/genetics ; Receptors, Estrogen*/Receptors, Estrogen*/Receptors, Estrogen*/metabolism

• Source: Chemosphere [Chemosphere] 2022 Nov; Vol. 307 (Pt 2), pp. 135881. Date of Electronic Publication: 2022 Aug 01.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Insights into the metabolic mechanism of PBDEs catalyzed by cytochrome P450 enzyme 3A4: A QM/MM study.

• Authors : Zhang R; Environment Research Institute, Shandong University, Qingdao, 266237, PR China.; Li P

Subjects: Halogenated Diphenyl Ethers* ; Molecular Dynamics Simulation*; Catalysis

• Source: Chemosphere [Chemosphere] 2021 Sep; Vol. 278, pp. 130430. Date of Electronic Publication: 2021 Mar 31.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

Agricola

Record details