scholarly journals Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study

Soft Matter ◽  
2018 ◽  
Vol 14 (15) ◽  
pp. 2796-2807 ◽  
Author(s):  
Andrea Catte ◽  
Mark R. Wilson ◽  
Martin Walker ◽  
Vasily S. Oganesyan
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Md Simulations ◽  
Antimicrobial Action ◽  
Coarse Grained ◽  
Cationic Peptide ◽  
Coarse Grained Molecular Dynamics

Antimicrobial action of a cationic peptide is modelled by large scale MD simulations.

scholarly journals Incorporating surface polarization effects into large-scale coarse-grained Molecular Dynamics simulation

2019 ◽  
Vol 241 ◽  
pp. 80-91 ◽  
Author(s):  
Trung Dac Nguyen ◽  
Honghao Li ◽  
Debarshee Bagchi ◽  
Francisco J. Solis ◽  
Monica Olvera de la Cruz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Polarization Effects ◽  
Surface Polarization ◽  
Coarse Grained Molecular Dynamics

Designing an ordered template of cylindrical arrays based on a simple flat plate confinement of block copolymers: a coarse-grained molecular dynamics study

Soft Matter ◽  
2018 ◽  
Vol 14 (4) ◽  
pp. 597-613 ◽  
Author(s):  
Shubham Pinge ◽  
Guanyang Lin ◽  
Durairaj Baskaran ◽  
Munirathna Padmanaban ◽  
Yong Lak Joo
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Flat Plate ◽  
Large Scale ◽  
Coarse Grained ◽  
Coarse Grained Molecular Dynamics

In this paper we study the morphology formed by asymmetric di-block copolymers (di-BCPs) under various confinements using a large-scale coarse-grained molecular dynamics (CGMD) framework.

Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals

2009 ◽  
Vol 19 (17) ◽  
pp. 2482 ◽  
Author(s):  
James L. Suter ◽  
Richard L. Anderson ◽  
H. Christopher Greenwell ◽  
Peter V. Coveney
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Clay Minerals ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Recent Advances ◽  
Coarse Grained Molecular Dynamics

Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts

2018 ◽  
Vol 20 (32) ◽  
pp. 20996-21007 ◽  
Author(s):  
Shu-Jia Li ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Polymer Melts ◽  
Md Simulations ◽  
Rotational Dynamics ◽  
Linear Polymer ◽  
Coarse Grained ◽  
Probe Particle ◽  
Coarse Grained Molecular Dynamics

Translational and rotational dynamics of a single rigid ultra-thin nanorod probe particle in linear polymer melts are investigated using coarse-grained molecular dynamics (CG-MD) simulations.

A Study of Hierarchical Biological Composite Structures Via a Coarse-Grained Molecular Dynamics Simulation Approach

2016 ◽  
Vol 08 (06) ◽  
pp. 1650084 ◽  
Author(s):  
Lei Gao ◽  
Guohua Nie ◽  
Teng Zhang
Keyword(s):  
Molecular Dynamics ◽  
Composite Structures ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Simulation Approach ◽  
Brick And Mortar ◽  
The Hierarchical Structure ◽  
Toughness Enhancement ◽  
Coarse Grained Molecular Dynamics

A coarse-grained molecular dynamics (MD) simulation approach based on a widely used fuse model is developed to study the mechanical behaviors of hierarchical brick and mortar bio-composites made from hard minerals and soft polymers. Massively parallel MD simulations are performed to investigate the toughness enhancement and the effect of stochastic variations in brick strength in representative bio-composites. Our simulations indicate that the hierarchical structure of bio-composites not only plays a key role in toughness optimization, but also reduces the sensitivity of the structure to biomineral imperfections. This work demonstrates a simple and efficient simulation platform for designing novel biomimetic materials.

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