Partial Restoring of Thermorheological Simplicity and Terminal Dynamics Behavior of PEO∕PMMA in the Presence of Nanoparticles

2011 ◽  
Author(s):  
Mahdi Ghelichi ◽  
Nader Taheri Qazvini ◽  
Seyed Hassan Jafari ◽  
Hossein Ali Khonakdar ◽  
Martin Zatloukal
Keyword(s):  
Terminal Dynamics

scholarly journals Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles

Polymers ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 541 ◽  
Author(s):  
Albert J. Power ◽  
Ioannis N. Remediakis ◽  
Vagelis Harmandaris
Keyword(s):  
Polymer Nanocomposites ◽  
Polymer Matrix ◽  
Md Simulations ◽  
Polymer Chains ◽  
Core Shell ◽  
Wulff Construction ◽  
Density Profiles ◽  
Au Nps ◽  
Polymeric Chains ◽  
Terminal Dynamics

Metal nanoparticles are used to modify/enhance the properties of a polymer matrix for a broad range of applications in bio-nanotechnology. Here, we study the properties of polymer/gold nanoparticle (NP) nanocomposites through atomistic molecular dynamics, MD, simulations. We probe the structural, conformational and dynamical properties of polymer chains at the vicinity of a gold (Au) NP and a functionalized (core/shell) Au NP, and compare them against the behavior of bulk polyethylene (PE). The bare Au NPs were constructed via a systematic methodology starting from ab-initio calculations and an atomistic Wulff construction algorithm resulting in the crystal shape with the minimum surface energy. For the functionalized NPs the interactions between gold atoms and chemically adsorbed functional groups change their shape. As a model polymer matrix we consider polyethylene of different molecular lengths, from the oligomer to unentangled Rouse like systems. The PE/Au interaction is parametrized via DFT calculations. By computing the different properties the concept of the interface, and the interphase as well, in polymer nanocomposites with metal NPs are critically examined. Results concerning polymer density profiles, bond order parameter, segmental and terminal dynamics show clearly that the size of the interface/interphase, depends on the actual property under study. In addition, the anchored polymeric chains change the behavior/properties, and especially the chain density profile and the dynamics, of the polymer chain at the vicinity of the Au NP.

Detecting singularities of piecewise deterministic (terminal) dynamics in experimental data

2002 ◽  
Vol 304 (3-4) ◽  
pp. 95-101 ◽  
Author(s):  
Joseph P Zbilut ◽  
David D Dixon ◽  
Mihail Zak
Keyword(s):  
Experimental Data ◽  
Terminal Dynamics

A terminal dynamics model of the heartbeat

1996 ◽  
Vol 75 (3) ◽  
pp. 277-280 ◽  
Author(s):  
Joseph P. Zbilut ◽  
Michail Zak ◽  
Ronald E. Meyers
Keyword(s):  
Dynamics Model ◽  
Terminal Dynamics

Segmental and terminal dynamics in miscible polymer mixtures: Tests of the Lodge–McLeish model

2003 ◽  
Vol 119 (18) ◽  
pp. 9956-9965 ◽  
Author(s):  
Yiyong He ◽  
T. R. Lutz ◽  
M. D. Ediger
Keyword(s):  
Polymer Mixtures ◽  
Terminal Dynamics

scholarly journals Contribution of Aromatic−Aromatic Interactions to the Anomalous pKaof Tyrosine-9 and the C-Terminal Dynamics of GlutathioneS-Transferase A1-1†

Biochemistry ◽  
2001 ◽  
Vol 40 (35) ◽  
pp. 10614-10624 ◽  
Author(s):  
Catherine Ibarra ◽  
Brenda S. Nieslanik ◽  
William M. Atkins
Keyword(s):  
Aromatic Interactions ◽  
Terminal Dynamics

scholarly journals Disease related mutations in PI3Kγ disrupt regulatory C-terminal dynamics and reveals a path to selective inhibitors

2020 ◽  
Author(s):  
Manoj K Rathinaswamy ◽  
Zied Gaieb ◽  
Kaelin D Fleming ◽  
Chiara Borsari ◽  
Noah J Harris ◽  
...  
Keyword(s):  
Conformational Changes ◽  
Kinase Activity ◽  
Inflammatory Diseases ◽  
Selective Inhibitors ◽  
Cellular Functions ◽  
C Terminus ◽  
Key Factor ◽  
Terminal Dynamics ◽  
Therapeutic Development ◽  
Insight Into

AbstractClass I Phosphoinositide 3-kinases (PI3Ks) are master regulators of cellular functions, with the p110γ subunit playing a key role in immune signalling. PI3Kγ is a key factor in inflammatory diseases, and has been identified as a therapeutic target for cancers due to its immunomodulatory role. Using a combined biochemical/biophysical approach, we have revealed insight into regulation of kinase activity, specifically defining how immunodeficiency and oncogenic mutations of R1021 in the c-terminus can inactivate or activate enzyme activity. Screening of small molecule inhibitors using HDX-MS revealed that activation loop binding inhibitors induce allosteric conformational changes that mimic those seen for the R1021C mutant. Structural analysis of clinically advanced PI3K inhibitors revealed novel binding pockets that can be exploited for further therapeutic development. Overall this work provides unique insight into the regulatory mechanisms that control PI3Kγ kinase activity, and shows a framework for the design of PI3K isoform and mutant selective inhibitors.

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