Self-assembly of conformationally flexible molecules under 2D confinement: structural analysis from computer simulations

2018 ◽  
Vol 54 (63) ◽  
pp. 8749-8752 ◽  
Author(s):  
Damian Nieckarz ◽  
Paweł Szabelski
Keyword(s):  
Monte Carlo ◽  
Structural Analysis ◽  
Monte Carlo Simulations ◽  
Computer Simulations ◽  
Self Assembly ◽  
Flexible Molecules

Monte Carlo simulations reveal the role of surface conformers in self-assembly on crystalline supports.

Self-assembly of AB diblock copolymer solutions confined in cylindrical nanopores

2017 ◽  
Vol 1 (3) ◽  
pp. 487-494 ◽  
Author(s):  
Yuping Sheng ◽  
Yutian Zhu ◽  
Wei Jiang ◽  
Zeyuan Dong
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Diblock Copolymer ◽  
Self Assembly ◽  
The Self

The self-assembly of AB diblock copolymer solutions confined in a cylindrical nanopore is investigated systematically via Monte Carlo simulations.

Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria

2008 ◽  
pp. 189-199
Author(s):  
Jake L. Rafferty ◽  
Ling Zhang ◽  
Nikolaj D. Zhuravlev ◽  
Kelly E. Anderson ◽  
Becky L. Eggimann ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Phase Equilibria ◽  
Monte Carlo Simulations ◽  
Self Assembly ◽  
Large Scale

scholarly journals Diffusion of oxygen interstitials in UO2+ using kinetic Monte Carlo simulations: Role of O/M ratio and sensitivity analysis

2016 ◽  
Vol 472 ◽  
pp. 89-98 ◽  
Author(s):  
Rakesh K. Behera ◽  
Taku Watanabe ◽  
David A. Andersson ◽  
Blas P. Uberuaga ◽  
Chaitanya S. Deo
Keyword(s):  
Sensitivity Analysis ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Simulations

scholarly journals Role of winding numbers in quantum Monte Carlo simulations

1998 ◽  
Vol 57 (21) ◽  
pp. 13382-13385 ◽  
Author(s):  
Patrik Henelius ◽  
S. M. Girvin ◽  
Anders W. Sandvik
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Quantum Monte Carlo ◽  
Quantum Monte Carlo Simulations

Equilibrium States of Self-Assembly Systems:  Monte Carlo Simulations

2007 ◽  
Vol 111 (20) ◽  
pp. 5648-5650 ◽  
Author(s):  
Joaquim N. B. de Moraes ◽  
Wagner Figueiredo
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Self Assembly ◽  
Equilibrium States ◽  
Assembly Systems

scholarly journals Enthalpic and Entropic Contributions to Interleaflet Coupling Drive Domain Registration and Anti-registration in Biological Membrane

2021 ◽  
Author(s):  
Akshara Sharma ◽  
Aniruddha Seal ◽  
Sahithya S. Iyer ◽  
Anand Srivastava
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Self Assembly ◽  
Size Range ◽  
Driving Forces ◽  
Biological Membrane ◽  
Hamiltonian Parameters ◽  
Lateral Heterogeneities ◽  
Lateral Organization ◽  
Entropic Contribution

Biological membrane is a complex self-assembly of lipids, sterols and proteins organized as a fluid bilayer of two closely stacked lipid leaflets. Differential molecular interactions among its diverse constituents give rise to heterogeneities in the membrane lateral organization. Under certain conditions, heterogeneities in the two leaflets can be spatially synchronised and exist as registered domains across the bilayer. Several contrasting theories behind mechanisms that induce registration of nanoscale domains have been suggested[1–3]. Following a recent study[4] showing the effect of position of lipid tail unsaturation on domain registration behavior, we decided to develop an analytical theory to elucidate the driving forces that create and maintain domain registry across leaflets. Towards this, we formulated a Hamiltonian for a stacked lattice system where site variables encapsulate the lipid molecular properties including the position of unsaturation and various other interactions that could drive phase separation and interleaflet coupling. We solve the Hamiltonian using Monte Carlo simulations and create a complete phase diagram that reports the presence or absence of registered domains as a function of various Hamiltonian parameters. We find that the interleaflet coupling should be described as a competing enthalpic contribution due to interaction of lipid tail termini, primarily due to saturated-saturated interactions, and an interleaflet entropic contribution from overlap of unsaturated tail termini. We find that higher position of unsaturation provides weaker interleaflet coupling. We also find points in our parameter space that allow thermodynamically stable nanodomains in our bilayer model, which we have verified by carrying out extended Monte Carlo simulations. These persistent non-coalescing registered nanodomains close to the lower end of the accepted nanodomain size range also point towards a possible “nanoscale” emulsion description of lateral heterogeneities in biological membrane leaflets.

Sign in / Sign up

Export Citation Format

Share Document