Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory

2013 ◽  
Vol 117 (16) ◽  
pp. 3507-3520 ◽  
Author(s):  
DeCarlos E. Taylor
Keyword(s):  
Molecular Dynamics ◽  
Perturbation Theory ◽  
Molecular Dynamics Simulation ◽  
Intermolecular Forces ◽  
Dynamics Simulation

Multiscale Molecular Dynamics Simulation of Nanobio Membrane in Interaction With Protein

2013 ◽  
Author(s):  
Negin Maftouni ◽  
Mehriar Amininasab ◽  
MohammadReza Ejtehadi ◽  
Farshad Kowsari
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulation ◽  
Lipid Membranes ◽  
Lateral Pressure ◽  
Lipid Membrane ◽  
Intermolecular Forces ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Multiscale Approach

One of the most important biological components is lipid nanobio membrane. The lipid membranes of alive cells and their mechanical properties play an important role in biophysical investigations. Some proteins affect the shape and properties of the nanobio membrane while interacting with it. In this study a multiscale approach is experienced: first a 100ns all atom (fine-grained) molecular dynamics simulation is done to investigate the binding of CTX A3, a protein from snake venom, to a phosphatidylcholine lipid bilayer, second, a 5 micro seconds coarse-grained molecular dynamics simulation is carried out to compute the pressure tensor, lateral pressure, surface tension, and first moment of lateral pressure. Our simulations reveal that the insertion of CTX A3 into one monolayer results in an asymmetrical change in the lateral pressure and distribution of surface tension of the individual bilayer leaflets. The relative variation in the surface tension of the two monolayers as a result of a change in the contribution of the various intermolecular forces may be expressed morphologically and lead to deformation of the lipid membrane.

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