scholarly journals Modeling nanoparticle wrapping or translocation in bilayer membranes

Nanoscale ◽  
2015 ◽  
Vol 7 (34) ◽  
pp. 14505-14514 ◽  
Author(s):  
Emily M. Curtis ◽  
Amir H. Bahrami ◽  
Thomas R. Weikl ◽  
Carol K. Hall
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Lipid Membranes ◽  
Molecular Level ◽  
Bilayer Membranes

The molecular level interaction between nanoparticles and lipid membranes, including wrapping, is simulated using discontinuous molecular dynamics with the LIME force field.

scholarly journals Membrane Insertion of MoS2 Nanosheets: Fresh vs. Aged

2021 ◽  
Vol 9 ◽  
Author(s):  
Rui Ye ◽  
Wei Song ◽  
Xinwen Ou ◽  
Zonglin Gu ◽  
Dong Zhang
Keyword(s):  
Molecular Dynamics ◽  
Lipid Membranes ◽  
Biomedical Applications ◽  
Ambient Air ◽  
Umbrella Sampling ◽  
Membrane Insertion ◽  
Two Dimensional ◽  
Mos2 Nanosheets ◽  
Bilayer Membranes ◽  
Dynamics Simulations

Fresh two-dimensional molybdenum disulfide (MoS2) absorbs the hydrocarbon contaminations in the ambient air and makes surface aging. To understand how the surface aging influences the interactions between MoS2 and biomolecules is important in the biomedical applications. Here, employing all-atom molecular dynamics simulations, we investigated the interactions of the fresh and aged MoS2 nanosheets with the lipid membranes of different components. Our results demonstrate that both the fresh and aged MoS2 nanosheets can spontaneously insert into the bilayer membranes. However, the fresh MoS2 nanosheet displays significantly stronger interaction and then has a larger penetration depth than the aged counterpart, regardless of the lipid components. The calculations of potential mean forces through the umbrella sampling further confirm that the insertion of fresh MoS2 into the lipid membranes is more energetically favorable. Moreover, we found that the fresh MoS2 nanosheet can cause a larger damage to the integrity of lipid membranes than the aged one. This work provides insightful understandings of the surface-aging-dependent interactions of the MoS2 nanosheets with biomembranes, which could facilitate the design of novel MoS2-based nanodevices with advanced surface properties.

Molecular Dynamics Study of Aqueous Solution of Polyethylene Oxide: Critical Test of Force Field Models

2013 ◽  
Vol 11 (4) ◽  
pp. 371-383 ◽  
Author(s):  
Yong-Lei Wang ◽  
Rochelle S. Lawrence ◽  
Zhong-Yuan Lu ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Force Field ◽  
Polyethylene Oxide ◽  
Critical Test

scholarly journals New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48621-48631 ◽  
Author(s):  
Eleanor R. Turpin ◽  
Sam Mulholland ◽  
Andrew M. Teale ◽  
Boyan B. Bonev ◽  
Jonathan D. Hirst
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Amino Acid Residues ◽  
Charmm Force Field ◽  
Force Field Parameters ◽  
Dynamics Simulations
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