Nature of the Water Molecules in the Palisade Layer of a Triton X-100 Micelle in the Presence of Added Salts:  A Solvation Dynamics Study

2005 ◽  
Vol 109 (29) ◽  
pp. 14168-14174 ◽  
Author(s):  
Manoj Kumbhakar ◽  
Teena Goel ◽  
Tulsi Mukherjee ◽  
Haridas Pal
Keyword(s):  
Water Molecules ◽  
Solvation Dynamics ◽  
Palisade Layer ◽  
Triton X

Temperature dependence of solvation dynamics in a micelle. 4-Aminophthalimide in Triton X-100

2004 ◽  
Vol 385 (5-6) ◽  
pp. 357-361 ◽  
Author(s):  
Pratik Sen ◽  
Saptarshi Mukherjee ◽  
Arnab Halder ◽  
Kankan Bhattacharyya
Keyword(s):  
Temperature Dependence ◽  
Solvation Dynamics ◽  
Triton X

Solvation dynamics in triton-X-100 and triton-X-165 micelles: Effect of micellar size and hydration

2004 ◽  
Vol 121 (12) ◽  
pp. 6026-6033 ◽  
Author(s):  
Manoj Kumbhakar ◽  
Sukhendu Nath ◽  
Tulsi Mukherjee ◽  
Haridas Pal
Keyword(s):  
Solvation Dynamics ◽  
Micellar Size ◽  
Triton X

scholarly journals The Mutual Interactions of RNA, Counterions and Water - Quantifying the Electrostatics at the Phosphate-Water Interface

2021 ◽  
Author(s):  
Benjamin Philipp Fingerhut
Keyword(s):  
Water Molecules ◽  
Solvation Dynamics ◽  
Water Interface ◽  
Structure And Dynamics

The structure and dynamics of polyanionic biomolecules, like RNA, is decisively determined by electric interactions with the water molecules and the counterions of the environment. The solvation dynamics of the...

Study of dispersion of boron nitride nanotubes by triton X-100 surfactant using molecular dynamics simulations

2014 ◽  
Vol 13 (07) ◽  
pp. 1450063 ◽  
Author(s):  
S. Mahmood Fatemi ◽  
Masumeh Foroutan
Keyword(s):  
Boron Nitride ◽  
Surfactant Solution ◽  
Boron Nitride Nanotubes ◽  
Distribution Functions ◽  
Radius Of Gyration ◽  
Water Molecules ◽  
Radial Distribution Functions ◽  
Interfacial Angle ◽  
Dynamics Simulations ◽  
Triton X

In this study, the dispersion of aggregated boron nitride nanotubes (BNNTs) in aqueous triton X-100 surfactant solution is studied using molecular dynamic simulation. The results indicate that how in the presence of the surfactant, a space between two BNNTs is created, which leads to the dispersion of the BNNTs. The radial distribution functions (RDFs) of the atoms of BNNTs and hydrophilic and hydrophobic segments of the surfactant respect to atoms of water molecules show that in the presence of the surfactant, a layer of water molecules is located in the neighborhood of the BNNTs and then hydrophobic and hydrophilic segments of the surfactant reside at more distances of the BNNTs. In the absence of the surfactant, the hydrogen bond between nitrogen atom of the BNNT and hydrogen atom of water molecules is established and the distance between water molecules and the BNNTs is decreased with increase of the surfactant concentration. The obtained results for the surfactant radius of gyration and the interfacial angle between two BNNTs reveal more information about the arrangement of the surfactants around the BNNTs in the presence and in the absence of water molecules.

scholarly journals Solvation Dynamics of 4-Aminophthalimide in Water-in-Oil Microemulsion of Triton X-100 in Mixed Solvents

1998 ◽  
Vol 102 (45) ◽  
pp. 9070-9073 ◽  
Author(s):  
Debabrata Mandal ◽  
Anindya Datta ◽  
Samir Kumar Pal ◽  
Kankan Bhattacharyya
Keyword(s):  
Mixed Solvents ◽  
Solvation Dynamics ◽  
Triton X

scholarly journals Estudo dos efeitos da solvatação aquosa na norepinefrina usando Dinâmica Molecular de Car-Parrinello

2020 ◽  
Author(s):  
Bruna Nery Martins ◽  
Allane C. C. Rodrigues ◽  
Arsênio P. V. Neto ◽  
Ademir J. Camargo ◽  
Heibbe C. B. de Oliveira
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Solvation Shell ◽  
Biological Action ◽  
Water Molecules ◽  
Solvation Dynamics ◽  
Electronic Parameters ◽  
Ganglion Neurons

Norepinephrine, synthesized from tyrosine, is a neurotransmitter of sympathetic post-ganglion neurons. Norepinephrine regulates many critical functions which include attention, memory, learning and cardiovascular functions. This neurotransmitter has several pharmacological uses, such as adrenergic stimulants, widely used in the treatment of hypertension, cardiac surgery and in myocardial infarction. It is extremely important to study the interaction between drugs and water molecules, for a better understanding of absorption, transport and biological action. Within this context, the Car-Parrinello Molecular Dynamics, by treating the solvent explicitly, becomes ideal for the study of solvated media. In this sense, the objective of this work is to analyze the effects of aqueous solvation on the geometric and electronic parameters of norepinephrine using the Molecular Dynamics of Car-Parrinelo. The solvation dynamics was performed using the CPMD program package (version 4.1). The Radial Distribution Function of the hydrogen and oxygen atoms of the water molecules in the first solvation shell were performed for the O1, O2, O3, N7, H4, H5, H6, H8 and H9 atoms of the norepinephrine. The Radial Distribution Function analyzes indicate that most sites have a well-defined peak (N7, O1, O3, H4, H5 and H6). For the O2, H8 e H9 atoms, there are no well-defined peaks, suggesting that these sites do not interact with the atoms of the water molecules, or even the possibility of intra-molecular interactions. These criteria were considered for the next stages of this work, which are already being carried out, and they are analyzes of possible interactions of hydrogen with these sites.

Solvation dynamics and rotational relaxation of coumarin 153 in mixed micelles of Triton X-100 and cationic gemini surfactants: effect of composition and spacer chain length of gemini surfactants

2016 ◽  
Vol 18 (3) ◽  
pp. 1551-1563 ◽  
Author(s):  
Sonu Sonu ◽  
Sunita Kumari ◽  
Subit K. Saha
Keyword(s):  
Chain Length ◽  
Gemini Surfactant ◽  
Mixed Micelles ◽  
Gemini Surfactants ◽  
Rotational Relaxation ◽  
Solvation Dynamics ◽  
Cationic Gemini Surfactants ◽  
Coumarin 153 ◽  
Spacer Chain Length ◽  
Triton X

To demonstrate simultaneously how the solvation dynamics and rotational relaxation in nonionic micelles change with the composition of a gemini surfactant and how this change depends on spacer chain length of gemini surfactants.

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