scholarly journals Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation Studies of Nonaqueous Lithium Ion Battery Electrolytes

2019 ◽  
Vol 123 (31) ◽  
pp. 6651-6663 ◽  
Author(s):  
Joonhyung Lim ◽  
Kyung-Koo Lee ◽  
Chungwen Liang ◽  
Kwang-Hee Park ◽  
Minjoo Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Molecular Dynamics Simulation ◽  
Lithium Ion Battery ◽  
Lithium Ion ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Simulation Studies ◽  
Two Dimensional Infrared Spectroscopy

Synthesis of the tetrasaccharide repeating unit of the O-antigen of the Escherichia coli O69 strain and its conformational analysis

RSC Advances ◽  
2014 ◽  
Vol 4 (70) ◽  
pp. 37079-37084 ◽  
Author(s):  
Manas Jana ◽  
Rajiv Kumar Kar ◽  
Anirban Bhunia ◽  
Anup Kumar Misra
Keyword(s):  
Escherichia Coli ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Conformational Analysis ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Simulation Studies ◽  
One Pot ◽  
E Coli ◽  
O Antigen

A tetrasaccharide corresponding to theO-antigen of theE. coliO69 strain has been synthesized using iterative glycosylations in one pot. The conformational analysis of the tetrasaccharide was carried out using two-dimensional ROESY spectroscopy and molecular dynamics simulation studies.

Two-dimensional porous silicon nanosheets as anode materials for high performance lithium-ion batteries

Nanoscale ◽  
2019 ◽  
Vol 11 (22) ◽  
pp. 10984-10991 ◽  
Author(s):  
Jingjing Tang ◽  
Qifang Yin ◽  
Qian Wang ◽  
Qianqian Li ◽  
Hongtao Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Porous Silicon ◽  
Lithium Ion Batteries ◽  
Anode Materials ◽  
High Performance ◽  
Lithium Ion ◽  
Dynamics Simulation ◽  
Two Dimensional

Porous silicon nanosheets are fabricated and exhibit good capacity and superb cyclability. Molecular dynamics simulation is performed to reveal the capacity-porosity correlation.

scholarly journals Computational Investigations on the Binding Mode of Ligands for the Cannabinoid-Activated G Protein-Coupled Receptor GPR18

Biomolecules ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 686 ◽  
Author(s):  
Alexander Neumann ◽  
Viktor Engel ◽  
Andhika B. Mahardhika ◽  
Clara T. Schoeder ◽  
Vigneshwaran Namasivayam ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
G Protein ◽  
Phenyl Ring ◽  
Binding Mode ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Binding Modes ◽  
G Protein Coupled Receptor ◽  
G Protein Coupled

GPR18 is an orphan G protein-coupled receptor (GPCR) expressed in cells of the immune system. It is activated by the cannabinoid receptor (CB) agonist ∆9-tetrahydrocannabinol (THC). Several further lipids have been proposed to act as GPR18 agonists, but these results still require unambiguous confirmation. In the present study, we constructed a homology model of the human GPR18 based on an ensemble of three GPCR crystal structures to investigate the binding modes of the agonist THC and the recently reported antagonists which feature an imidazothiazinone core to which a (substituted) phenyl ring is connected via a lipophilic linker. Docking and molecular dynamics simulation studies were performed. As a result, a hydrophobic binding pocket is predicted to accommodate the imidazothiazinone core, while the terminal phenyl ring projects towards an aromatic pocket. Hydrophobic interaction of Cys251 with substituents on the phenyl ring could explain the high potency of the most potent derivatives. Molecular dynamics simulation studies suggest that the binding of imidazothiazinone antagonists stabilizes transmembrane regions TM1, TM6 and TM7 of the receptor through a salt bridge between Asp118 and Lys133. The agonist THC is presumed to bind differently to GPR18 than to the distantly related CB receptors. This study provides insights into the binding mode of GPR18 agonists and antagonists which will facilitate future drug design for this promising potential drug target.

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