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

Effect of Aromatic−Aromatic Interactions on the Conformational Stabilities of Macrocycle and Preorganized Structure during Macrocyclization

2009 ◽  
Vol 74 (7) ◽  
pp. 2804-2810 ◽  
Author(s):  
Kosuke Katagiri ◽  
Taichi Tohaya ◽  
Hyuma Masu ◽  
Masahide Tominaga ◽  
Isao Azumaya
Keyword(s):  
Aromatic Interactions

Controlling enantioselectivity of esterase in asymmetric hydrolysis of aryl prochiral diesters by introducing aromatic interactions

2014 ◽  
Vol 111 (9) ◽  
pp. 1729-1739 ◽  
Author(s):  
Fei Guo ◽  
Stefan Franzen ◽  
Lidan Ye ◽  
Jiali Gu ◽  
Hongwei Yu
Keyword(s):  
Aromatic Interactions ◽  
Hydrolysis Of

Carbohydrate-Aromatic Interactions: The Role of Curvature on XH···π Interactions

2010 ◽  
Vol 114 (12) ◽  
pp. 4313-4324 ◽  
Author(s):  
R. Mahesh Kumar ◽  
M. Elango ◽  
V. Subramanian
Keyword(s):  
Π Interactions ◽  
Aromatic Interactions

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.

Aromatic interactions in Glycochemistry: from molecular recognition to catalysis

2021 ◽  
Vol 28 ◽  
Author(s):  
Andrés González Santana ◽  
Laura Díaz-Casado ◽  
Laura Montalvillo ◽  
Ester Jiménez-Moreno ◽  
Enrique Mann ◽  
...  
Keyword(s):  
Molecular Recognition ◽  
Transition States ◽  
Carbohydrate Binding ◽  
Potential Influence ◽  
Chemical Structures ◽  
Receptor Complexes ◽  
Binding Domains ◽  
Aromatic Interactions ◽  
Aromatic Complexes ◽  
Recognition Motifs

: Aromatic platforms are ubiquitous recognition motifs occurring in protein carbohydrate binding domains (CBDs), RNA receptors and enzymes. They stabilize the glycoside/receptor complexes by participating in stacking CH/ interactions with either the - or - face of the corresponding pyranose units. In addition, the role played by aromatic units in the stabilization of glycoside cationic transition states has started being recognized in recent years. Extensive studies carried out during the last decade have allowed to dissect the main contributing forces that stabilize the carbohydrate/aromatic complexes, while helping delineate not only the standing relationship between the glycoside/aromatic chemical structures and the strength of this interaction, but also their potential influence on glycoside reactivity.

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