Probing the binding mechanism of polybrominated diphenyl ethers with transthyretin by multi-spectroscopic and molecular dynamics simulations

2017 ◽  
Vol 9 (26) ◽  
pp. 3929-3940 ◽  
Author(s):  
Jie Xu ◽  
Zhongsheng Yi ◽  
Yuchen Wei ◽  
Wu Yang ◽  
Lulu Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polybrominated Diphenyl Ethers ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Binding Mechanism ◽  
Diphenyl Ethers ◽  
Dynamics Simulations ◽  
Physical And Chemical ◽  
And Chemical Properties

The physical and chemical properties of polybrominated diphenyl ethers (PBDEs) are important for modeling their transport.

scholarly journals Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations

2011 ◽  
Vol 11 (13) ◽  
pp. 6549-6557 ◽  
Author(s):  
T. Hede ◽  
X. Li ◽  
C. Leck ◽  
Y. Tu ◽  
H. Ågren
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Cloud Condensation Nuclei ◽  
Chemical Properties ◽  
Droplet Growth ◽  
Dynamics Simulations ◽  
Pinic Acid ◽  
Vapour Condensation ◽  
And Chemical Properties

Abstract. Cloud condensation nuclei act as cores for water vapour condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS) in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension. The model HULIS compounds investigated in this study are cis-pinonic acid (CPA), pinic acid (PAD) and pinonaldehyde (PAL). The structural properties examined show the ability for the model HULIS compounds to aggregate inside the nanoaerosol clusters.

scholarly journals Understanding the microscopic binding mechanism of hydroxylated and sulfated polybrominated diphenyl ethers with transthyretin by molecular docking, molecular dynamics simulations and binding free energy calculations

2017 ◽  
Vol 13 (4) ◽  
pp. 736-749 ◽  
Author(s):  
Huiming Cao ◽  
Yuzhen Sun ◽  
Ling Wang ◽  
Chunyan Zhao ◽  
Jianjie Fu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Docking ◽  
Polybrominated Diphenyl Ethers ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Binding Mechanism ◽  
Diphenyl Ethers ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations

The binding of TTR with sulfated-PBDEs and OH-PBDEs shows different molecular recognition mechanisms.

SMALL IS DIFFERENT

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3623-3642 ◽  
Author(s):  
Uzi Landman ◽  
R.N. Barnett ◽  
C.L. Cleveland ◽  
Hai-Ping Cheng
Keyword(s):  
Water Clusters ◽  
Chemical Properties ◽  
Quantum Molecular Dynamics ◽  
Physical And Chemical Properties ◽  
Evolutionary Patterns ◽  
Materials Properties ◽  
Dynamics Simulations ◽  
Physical And Chemical ◽  
Alloy Clusters ◽  
And Chemical Properties

Investigations of variations of physical and chemical properties of clusters as a function of size allow systematic explorations of evolutionary patterns of materials properties from the molecular scale to the condensed phase regimes. Using classical and quantum molecular dynamics simulations we discuss the dynamics of cluster collisions with surfaces leading to shock formation, dielectrons and sodium solvation in water clusters, size-evolutionary patterns of metallization of sodium-fluoride clusters, and the energetics of metal alloy clusters.

scholarly journals HULIS in nanoaerosol clusters; investigations of surface tension and aggregate formation using molecular dynamics simulations

2011 ◽  
Vol 11 (3) ◽  
pp. 6957-6982
Author(s):  
T. Hede ◽  
X. Li ◽  
C. Leck ◽  
Y. Tu ◽  
H. Ågren
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Cloud Condensation Nuclei ◽  
Chemical Properties ◽  
Vapor Condensation ◽  
Droplet Growth ◽  
Water Vapor Condensation ◽  
Dynamics Simulations ◽  
And Chemical Properties

Abstract. Cloud condensation nuclei act as cores for water vapor condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that humic-like substances of larger systems (8.6 nm in diameter) mimic experimental data well referring to reduction of surface tension. The structural properties examined show the ability for the humic-like substances to aggregate inside the nanoaerosol clusters.

Statistical criteria of stellar population types

1966 ◽  
Vol 24 ◽  
pp. 101-110
Author(s):  
W. Iwanowska
Keyword(s):  
Stellar Population ◽  
Chemical Properties ◽  
Spectrophotometric Study ◽  
Physical And Chemical Properties ◽  
Population Type ◽  
The Galaxy ◽  
Distribution Parameters ◽  
Physical And Chemical ◽  
Statistical Criteria ◽  
And Chemical Properties

In connection with the spectrophotometric study of population-type characteristics of various kinds of stars, a statistical analysis of kinematical and distribution parameters of the same stars is performed at the Toruń Observatory. This has a twofold purpose: first, to provide a practical guide in selecting stars for observing programmes, second, to contribute to the understanding of relations existing between the physical and chemical properties of stars and their kinematics and distribution in the Galaxy.

Response of corn (Zea mays L.) to various organic-based fertilizers in marginal upland of Sta. Rita, Samar

2017 ◽  
pp. 31-43
Author(s):  
Berta Ratilla ◽  
Loreme Cagande ◽  
Othello Capuno
Keyword(s):  
Block Design ◽  
Management Strategies ◽  
Chemical Properties ◽  
Organic Fertilizers ◽  
Growth And Yield ◽  
Physical And Chemical Properties ◽  
Total N ◽  
Randomized Complete Block Design ◽  
Physical And Chemical ◽  
And Chemical Properties

Organic farming is one of the management strategies that improve productivity of marginal uplands. The study aimed to: (1) evaluate effects of various organic-based fertilizers on the growth and yield of corn; (2) determine the appropriate combination for optimum yield; and (3) assess changes on the soil physical and chemical properties. Experiment was laid out in Randomized Complete Block Design, with 3 replications and 7 treatments, namely; T0=(0-0-0); T1=1t ha-1 Evans + 45-30-30kg N, P2O5, K2O ha-1; T2=t ha-1 Wellgrow + 45-30-30kg N, P2O5, K2O ha-1; T3=15t ha-1 chicken dung; T4=10t ha-1 chicken dung + 45-30-30kg N, P2O5, K2O ha-1; T5=15t ha-1 Vermicast; and T6=10t ha-1 Vermicast + 45-30-30kg N, P2O5, K2O ha-1. Application of organic-based fertilizers with or without inorganic fertilizers promoted growth of corn than the control. But due to high infestation of corn silk beetle(Monolepta bifasciata Horns), its grain yield was greatly affected. In the second cropping, except for Evans, any of these fertilizers applied alone or combined with 45-30-30kg N, P2O5, K2O ha-1 appeared appropriate in increasing corn earyield. Soil physical and chemical properties changed with addition of organic fertilizers. While bulk density decreased irrespective of treatments, pH, total N, available P and exchangeable K generally increased more with chicken dung application.

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