Characterization of molecular association of poly(2-oxazoline)s-based micelles with various epoxides and diols via the Flory–Huggins theory: a molecular dynamics simulation approach

2015 ◽  
Vol 17 (43) ◽  
pp. 29161-29170 ◽  
Author(s):  
Byeong Jae Chun ◽  
Jie Lu ◽  
Marcus Weck ◽  
Seung Soon Jang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Kinetic Resolution ◽  
Triblock Copolymers ◽  
Molecular Association ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Hydrolytic Kinetic Resolution ◽  
Micelle Core

The hydrolytic kinetic resolution of epoxides has been performed in a shell-crosslinked micellar consisting of amphiphilic triblock copolymers based on poly(2-oxazline)s with Co(iii)-salens at the micelle core.

In Silico Characterization of B Cell and T Cell Epitopes for Subunit Vaccine Design ofSalmonella typhiPgtE: A Molecular Dynamics Simulation Approach

2019 ◽  
Vol 26 (2) ◽  
pp. 105-116 ◽  
Author(s):  
Gopinath Samykannu ◽  
Princy Vijayababu ◽  
Christian Bharathi Antonyraj ◽  
Perumal Perumal ◽  
Sundarabaalaji Narayanan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
B Cell ◽  
In Silico ◽  
Subunit Vaccine ◽  
Dynamics Simulation ◽  
T Cell Epitopes ◽  
Simulation Approach ◽  
In Silico Characterization

scholarly journals Distribution and Transport of CO2 in Hydrated Hyperbranched Poly(ethylenimine) Membranes: A Molecular Dynamics Simulation Approach

ACS Omega ◽  
2021 ◽  
Vol 6 (4) ◽  
pp. 3390-3398
Author(s):  
Kyung Il Kim ◽  
Robin Lawler ◽  
Hyun June Moon ◽  
Pavithra Narayanan ◽  
Miles A. Sakwa-Novak ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Hyperbranched Poly

Molecular dynamics simulation study on characterization of bis(triethoxysilyl)-ethane and bis(triethoxysilyl)ethylene derived silica-based membranes

2013 ◽  
Vol 51 (25-27) ◽  
pp. 5248-5253 ◽  
Author(s):  
Takashi Shimoyama ◽  
Tomohisa Yoshioka ◽  
Hiroki Nagasawa ◽  
Masakoto Kanezashi ◽  
Toshinori Tsuru
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation
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