Molecular Dynamics Simulations and Electronic Excited State Properties of a Self-Assembled Peptide Amphiphile Nanofiber with Metalloporphyrin Arrays

2014 ◽  
Vol 118 (37) ◽  
pp. 8553-8562 ◽  
Author(s):  
Tao Yu ◽  
One-Sun Lee ◽  
George C. Schatz
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Peptide Amphiphile ◽  
Electronic Excited State ◽  
Self Assembled ◽  
Dynamics Simulations

Molecular dynamics simulations of self-assembled peptide amphiphile based cylindrical nanofibers

RSC Advances ◽  
2015 ◽  
Vol 5 (82) ◽  
pp. 66582-66590 ◽  
Author(s):  
E. Deniz Tekin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Self Assembly ◽  
The Self ◽  
Assembly Process ◽  
Peptide Amphiphile ◽  
Self Assembled ◽  
Dynamics Simulations

We carried out united-atom molecular dynamics simulations to understand the structural properties of peptide amphiphile (PA)-based cylindrical nanofibers and the factors that play a role in the “Self-Assembly” process on some specific nanofibers.

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Atomistic Molecular Dynamics Simulations of Peptide Amphiphile Self-Assembly into Cylindrical Nanofibers

2011 ◽  
Vol 133 (10) ◽  
pp. 3677-3683 ◽  
Author(s):  
One-Sun Lee ◽  
Samuel I. Stupp ◽  
George C. Schatz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Peptide Amphiphile ◽  
Dynamics Simulations
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