scholarly journals Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations

2011 ◽  
Vol 115 (33) ◽  
pp. 16613-16618 ◽  
Author(s):  
Céline Merlet ◽  
Mathieu Salanne ◽  
Benjamin Rotenberg ◽  
Paul A. Madden
Keyword(s):  
Ionic Liquid ◽  
Interfacial Tension ◽  
Molecular Simulations ◽  
Coarse Grained ◽  
Liquid Interfaces ◽  
Imidazolium Ionic Liquid

scholarly journals Introducing Memory in Coarse-Grained Molecular Simulations

2021 ◽  
Author(s):  
Viktor Klippenstein ◽  
Madhusmita Tripathy ◽  
Gerhard Jung ◽  
Friederike Schmid ◽  
Nico F. A. van der Vegt
Keyword(s):  
Molecular Simulations ◽  
Coarse Grained

scholarly journals How proteins open fusion pores: insights from molecular simulations

2020 ◽  
Author(s):  
H. Jelger Risselada ◽  
Helmut Grubmüller
Keyword(s):  
Free Energy ◽  
Fusion Proteins ◽  
Graphics Processing Units ◽  
Fusion Reaction ◽  
Molecular Simulations ◽  
Minimum Free Energy ◽  
Free Energy Calculations ◽  
Coarse Grained ◽  
Fusion Pore ◽  
Graphics Processing

AbstractFusion proteins can play a versatile and involved role during all stages of the fusion reaction. Their roles go far beyond forcing the opposing membranes into close proximity to drive stalk formation and fusion. Molecular simulations have played a central role in providing a molecular understanding of how fusion proteins actively overcome the free energy barriers of the fusion reaction up to the expansion of the fusion pore. Unexpectedly, molecular simulations have revealed a preference of the biological fusion reaction to proceed through asymmetric pathways resulting in the formation of, e.g., a stalk-hole complex, rim-pore, or vertex pore. Force-field based molecular simulations are now able to directly resolve the minimum free-energy path in protein-mediated fusion as well as quantifying the free energies of formed reaction intermediates. Ongoing developments in Graphics Processing Units (GPUs), free energy calculations, and coarse-grained force-fields will soon gain additional insights into the diverse roles of fusion proteins.

Microwave-Assisted Preparation of Molecularly Imprinted Monolith Combining Imidazolium Ionic Liquid and POSS for Enhanced Extraction of Baicalin-Like Compounds in Scutellaria Baicalensis by means of In-Capillary SPME Followed by on-line LC and off-line LC-MS/MS

2021 ◽  
Author(s):  
Xiaohan Zhang ◽  
Le Gao ◽  
Liying Niu ◽  
Xiaodong Bi
Keyword(s):  
Ionic Liquid ◽  
Molecularly Imprinted Polymers ◽  
Scutellaria Baicalensis ◽  
Synthetic Methods ◽  
Imidazolium Ionic Liquid ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Microwave Assisted ◽  
On Line ◽  
Molecularly Imprinted Monolith

Molecularly imprinted polymers (MIPs) possess target-customized and range-adjustable selectivity, and hence have been attracting increasing efforts to develop new synthetic methods and new forms of applications. By wisely choosing functional...

Cross-linked ionic resins and gels from epoxide-functionalized imidazolium ionic liquid monomers

Polymer ◽  
2014 ◽  
Vol 55 (16) ◽  
pp. 3305-3313 ◽  
Author(s):  
William M. McDanel ◽  
Matthew G. Cowan ◽  
Trevor K. Carlisle ◽  
Anna K. Swanson ◽  
Richard D. Noble ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Imidazolium Ionic Liquid

Physicochemical and radiolytic degradation properties of dihexyloctanmide-imidazolium ionic liquid

2017 ◽  
Vol 247 ◽  
pp. 93-99 ◽  
Author(s):  
Alok Rout ◽  
Satyabrata Mishra ◽  
K.A. Venkatesan ◽  
M.P. Antony ◽  
N.K. Pandey ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Imidazolium Ionic Liquid ◽  
Radiolytic Degradation ◽  
Degradation Properties
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