scholarly journals Recent studies of docking and molecular dynamics simulation for liquid-phase enantioseparations

2019 ◽  
Vol 40 (15) ◽  
pp. 1881-1896 ◽  
Author(s):  
Paola Peluso ◽  
Alessandro Dessì ◽  
Roberto Dallocchio ◽  
Victor Mamane ◽  
Sergio Cossu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Dynamics Simulation

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

Role of electronic polarization on the liquid phase affinity of calixarene–crown-ethers towards alkali cations: a QM/MM molecular dynamics simulation

2001 ◽  
Vol 272 (1) ◽  
pp. 47-59 ◽  
Author(s):  
Jérôme Golebiowski ◽  
Véronique Lamare ◽  
Marilia T.C. Martins-Costa ◽  
Claude Millot ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Crown Ethers ◽  
Dynamics Simulation ◽  
Alkali Cations ◽  
Electronic Polarization

Molecular dynamics simulation study on the mechanisms of liquid-phase permeation in nanopores

2019 ◽  
Vol 220 ◽  
pp. 259-267 ◽  
Author(s):  
Tomohisa Yoshioka ◽  
Rina Kunimori ◽  
Ikumi Hisaoka ◽  
Hiroki Nagasawa ◽  
Masakoto Kanezashi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Simulation Study ◽  
Dynamics Simulation

An experimental and steered molecular dynamics simulation approach to histidine assisted liquid-phase exfoliation of graphite into few-layer graphene

2020 ◽  
Vol 22 (18) ◽  
pp. 9910-9914
Author(s):  
Satheeshkumar Elumalai ◽  
Simahudeen Bathir Jaber ◽  
Suryanarayanan Chandrasekaran ◽  
Makoto Ogawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Processing Method ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Layer Graphene ◽  
Steered Molecular Dynamics Simulation ◽  
Liquid Phase Exfoliation ◽  
Few Layer Graphene

Solution-processing method for exfoliation of graphite was proposed. Histidine was used as an exfoliating agent for the exfoliation of graphite in water by sonication.

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