N-Heterocyclic Carbene-Mediated Zwitterionic Polymerization of N-Substituted N-Carboxyanhydrides toward Poly(α-peptoid)s: Kinetic, Mechanism, and Architectural Control

2012 ◽  
Vol 134 (22) ◽  
pp. 9163-9171 ◽  
Author(s):  
Li Guo ◽  
Samuel H. Lahasky ◽  
Kushal Ghale ◽  
Donghui Zhang
Keyword(s):  
Kinetic Mechanism ◽  
Zwitterionic Polymerization

NUMERICAL SIMULATION FOR REDUCED CHEMICAL KINETIC MECHANISM: A CASE FOR CARBON MONOXIDE AND HYDROGEN

2018 ◽  
Author(s):  
Rafael Torres Teixeira ◽  
Rafaela Sehnem ◽  
Letícia Kaufmann ◽  
Daniela Buske ◽  
Regis Sperotto de Quadros
Keyword(s):  
Numerical Simulation ◽  
Carbon Monoxide ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Chemical Kinetic Mechanism

Simulation studies of the interactions between membrane proteins and detergents

2005 ◽  
Vol 33 (5) ◽  
pp. 910-912 ◽  
Author(s):  
P.J. Bond ◽  
J. Cuthbertson ◽  
M.S.P. Sansom
Keyword(s):  
Membrane Proteins ◽  
Membrane Protein ◽  
Self Assembly ◽  
Kinetic Mechanism ◽  
Coarse Grained ◽  
Simulation Studies ◽  
High Resolution Data ◽  
Biologically Relevant ◽  
Structure And Dynamics ◽  
Detergent Interactions

Interactions between membrane proteins and detergents are important in biophysical and structural studies and are also biologically relevant in the context of folding and transport. Despite a paucity of high-resolution data on protein–detergent interactions, novel methods and increased computational power enable simulations to provide a means of understanding such interactions in detail. Simulations have been used to compare the effect of lipid or detergent on the structure and dynamics of membrane proteins. Moreover, some of the longest and most complex simulations to date have been used to observe the spontaneous formation of membrane protein–detergent micelles. Common mechanistic steps in the micelle self-assembly process were identified for both α-helical and β-barrel membrane proteins, and a simple kinetic mechanism was proposed. Recently, simplified (i.e. coarse-grained) models have been utilized to follow long timescale transitions in membrane protein–detergent assemblies.

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