Understanding and controlling vesicle shapes is fundamental challenge in biophysics and materials design. In this paper, we employ the Monte Carlo method to investigate the shape of soft vesicle ...induced by semiflexible polymer outside in two dimensions. The effect of bending stiffness κ of polymer and the strength εVP of attractive interaction between vesicle and polymer on the shape of vesicle is discussed in detail in the present paper. It is found that the shape of vesicle is influenced by κ and εVP. Typical shape of vesicles is observed, such as circular, cigar-like, double vesicle, and racquet-like. To engineer vesicle shape transformations is helpful for exploiting the richness of vesicle geometries for desired applications.
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IZUM, KILJ, NUK, PILJ, PNG, SAZU, UL, UM, UPUK
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Self-assembly behavior of semiflexible polymers on rigid spherical shell is investigated using the molecular dynamics (MD) simulation method. We find that the conformation of ...semiflexible polymers depends on the length of polymers and bending energy of polymer chains. For moderate adhesive strength and bending energy, the polymers aggregate into multiple clusters, each of which contains several parallel chains. Simultaneously, the self-assembly conformations, volley-ball, helical and tennis-ball state, form on spherical shell depend on the number of clusters. We quantify the self-assembly conformation and analysis its physical mechanics of formation. This work may provide a theoretical foundation for the future theories of conformation prediction and material fabrication.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
We study the process of a semiflexible polymer chain adsorption on to planar surface by the dynamic Monte Carlo (DMC) method, based on the 3D off-lattice model. Both the strength of attractive ...monomer-surface interaction (ε
) and bending energy (b) have pronounced effect on the adsorption and shape of semiflexible polymer chain. The semiflexible polymer can just fully adsorb on to the surface at certain ε
, which is defined as critical ε
The essential features of the semiflexible polymer adsorption on to surface are that (i) the critical ε
increases with increase in b; (ii) the shape of the fully adsorbed semiflexible polymer chain is film-like toroid, and the toroid becomes more and more perfect with increase in b In addition, the size of toroid and the number of turns of toroid can be controlled by the b and ε
.
Wrapping and unwrapping behaviors of double-stranded DNA around a positively charged nanosphere in solution are studied by using the coarse-grained molecular dynamics (CGMD) simulation method. When ...monovalent, divalent and trivalent anions are added to the DNA-nanosphere complex solution, double-stranded DNA binds with a nanosphere owing to strong electrostatic attraction. However, when tetravalent anions are added to the DNA-nanosphere complex solution, local charge inversion is observed for a high anion concentration of tetravalent anions and the double-stranded DNA can be unwrapped from the nanosphere because of the local charge inversion near the nanosphere. Moreover, the helical structure of DNA is damaged when double-stranded DNA wraps around the nanosphere and the helical structure can be rebuilt when the double-stranded DNA unwraps from the nanosphere. This study can help us understand how to control the release of DNA in DNA-nanosphere complexes.
Statistical properties and phase transitions of semiflexible polymers on a soft elastic shell are investigated by using a molecular dynamics (MD) simulation method. The phase diagram of adsorbed ...semiflexible polymers depends on the bending energy of the elastic shell and the binding energy between polymers and the elastic shell. The ordered regular pentagons of polymers are observed at a moderate adhesive strength and bending energy. At the same time, the shape of the soft elastic shell can be controlled easily by adjusting the chain length of adsorbed polymers, which is helpful for the regulation and reshaping of membranes in the micrometre range or smaller sizes.
Ordered regular pentagons for adsorbed semiflexible polymers on soft elastic shells and the reshaping of elastic shells are controlled easily by varying the bending energy of elastic shells and the chain length of adsorbed polymers.
Wrapping and unwrapping behaviors of double-stranded DNA around a positively charged nanosphere in solution are studied by using the coarse-grained molecular dynamics (CGMD) simulation method. When ...monovalent, divalent and trivalent anions are added to the DNA-nanosphere complex solution, double-stranded DNA binds with a nanosphere owing to strong electrostatic attraction. However, when tetravalent anions are added to the DNA-nanosphere complex solution, local charge inversion is observed for a high anion concentration of tetravalent anions and the double-stranded DNA can be unwrapped from the nanosphere because of the local charge inversion near the nanosphere. Moreover, the helical structure of DNA is damaged when double-stranded DNA wraps around the nanosphere and the helical structure can be rebuilt when the double-stranded DNA unwraps from the nanosphere. This study can help us understand how to control the release of DNA in DNA-nanosphere complexes.
Wrapping/unwrapping transition of double-stranded DNA is observed in the DNA-nanosphere complex solution with tetravalent anions because of the local charge inversion near the nanosphere. This investigation can help us understand how to control the release of DNA in DNA-nanosphere complex.
The self-assembly behavior of nanorods (NRs) on soft elastic shells is investigated using the molecular dynamics (MD) simulation method. The self-assembly structures of the adsorbed nanorods depend ...on the length of the nanorods as well as the bending energy of the soft elastic shells. For short nanorods, the aggregates consist of regular pentagons around the gibbosity at low bending energies, and the ordered structures are gradually broken when the bending energy increases. In the meantime, the adsorption ability of the nanorods on the elastic shells decreases when the binding energy increases. For long nanorods, the binding energy can induce the nanorods to aggregate in clusters on shells with low or moderate bending energy, and each cluster is formed by several parallel long nanorods. However, the self-assembly structures of long nanorods disappear for shells with high bending energy because the adsorption becomes isotropic for nanorods on a rigid shell. Meanwhile, the adsorption of nanorods on the shell can also affect the shape of the soft elastic shell, especially for long nanorods. This investigation can help us understand the complexity of the self-assembly of nanorods on an elastic shell.
The self-assembly behavior of nanorods (NRs) on a soft elastic shell depend on the length of the adsorbed nanorods as well as the bending energy of the elastic shell.
A series of chalcogenide compounds with various compositions, i.e. , octanuclear or tetranuclear Zn–S clusters, have been synthesised in a straighforward manner. Different fused-ring aromatic ligands ...were used as capping ligands and the corresponding zero-dimensional (0D) products were obtained. On the other hand, use of bridging ligands led to a family of one-dimensional (1D) coordination polymers, and an in situ ligand reaction has been observed in Zn 8 S(SC 6 H 5 ) 13 L 1 (H 2 O)·2H 2 O (L = 3-carboxypryidyl) due to the hydrolysis of the cyano group of 3-pyridinecarbonitrile. A very rare 1D helical-chain structure was observed in Zn 4 (SC 6 H 5 ) 8 L 1 (L = 4,4′-bipyridyl), providing evidence of the character of bridging organic ligands in the corresponding crystalline materials. First-principles calculations on Zn 4 (SC 6 H 5 ) 8 L 1 (L = 4,4′-bipyridyl) further revealed that the two cluster units could rotate freely about the C–C single bond over a broad range, eventually leading to the formation of a one-dimensional helical structure.
A series of chalcogenide compounds with various compositions,
i.e.
, octanuclear or tetranuclear Zn-S clusters, have been synthesised in a straighforward manner. Different fused-ring aromatic ligands ...were used as capping ligands and the corresponding zero-dimensional (0D) products were obtained. On the other hand, use of bridging ligands led to a family of one-dimensional (1D) coordination polymers, and an
in situ
ligand reaction has been observed in Zn
8
S(SC
6
H
5
)
13
L
1
(H
2
O)·2H
2
O (L = 3-carboxypryidyl) due to the hydrolysis of the cyano group of 3-pyridinecarbonitrile. A very rare 1D helical-chain structure was observed in Zn
4
(SC
6
H
5
)
8
L
1
(L = 4,4′-bipyridyl), providing evidence of the character of bridging organic ligands in the corresponding crystalline materials. First-principles calculations on Zn
4
(SC
6
H
5
)
8
L
1
(L = 4,4′-bipyridyl) further revealed that the two cluster units could rotate freely about the C-C single bond over a broad range, eventually leading to the formation of a one-dimensional helical structure.
A series of Zn-S clusters have been synthesised and a very rare 1D helical structure was illustrated by first-principles calculations.
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