5 research outputs found
Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations
We performed coarse-grained molecular dynamics simulations
with
the Martini3 force field to investigate elastin-like polypeptide (ELP)
coacervate formation and its internal structural and dynamics properties.
Coacervate formation was found to be enhanced with increasing polymer
concentration and polymer length, whereas no significant changes in
the structural and dynamic properties inside the coacervate phase
were observed among coacervates with different polymer concentrations
and polymer lengths. The ion and water concentrations as well as the
diffusion coefficients of water inside a coacervate were found to
be reduced compared with that in bulk water. In addition, ELP phase
separation behaviors were also observed experimentally and the trend
of ELP concentration/length-dependent formation of a coacervate in
the simulations was found to be in qualitative agreement with our
experimental observations. Furthermore, simulations of the partitioning
of RNA polymers demonstrate that an RNA polymer with ethyl (hydrophobic)
modification favors the inside of a coacervate and shows a larger
radius of gyration in comparison with a normal RNA polymer without
modification (negatively charged). Our simulations provide a means
to explore the requirement for control over coacervate formation and
stability in a wide range of conditions. Understanding how specific
sequence and structural features affect coacervate morphology and
stability could help in the design of new biopolymers with additional
desirable properties
Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations
We performed coarse-grained molecular dynamics simulations
with
the Martini3 force field to investigate elastin-like polypeptide (ELP)
coacervate formation and its internal structural and dynamics properties.
Coacervate formation was found to be enhanced with increasing polymer
concentration and polymer length, whereas no significant changes in
the structural and dynamic properties inside the coacervate phase
were observed among coacervates with different polymer concentrations
and polymer lengths. The ion and water concentrations as well as the
diffusion coefficients of water inside a coacervate were found to
be reduced compared with that in bulk water. In addition, ELP phase
separation behaviors were also observed experimentally and the trend
of ELP concentration/length-dependent formation of a coacervate in
the simulations was found to be in qualitative agreement with our
experimental observations. Furthermore, simulations of the partitioning
of RNA polymers demonstrate that an RNA polymer with ethyl (hydrophobic)
modification favors the inside of a coacervate and shows a larger
radius of gyration in comparison with a normal RNA polymer without
modification (negatively charged). Our simulations provide a means
to explore the requirement for control over coacervate formation and
stability in a wide range of conditions. Understanding how specific
sequence and structural features affect coacervate morphology and
stability could help in the design of new biopolymers with additional
desirable properties
Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations
We performed coarse-grained molecular dynamics simulations
with
the Martini3 force field to investigate elastin-like polypeptide (ELP)
coacervate formation and its internal structural and dynamics properties.
Coacervate formation was found to be enhanced with increasing polymer
concentration and polymer length, whereas no significant changes in
the structural and dynamic properties inside the coacervate phase
were observed among coacervates with different polymer concentrations
and polymer lengths. The ion and water concentrations as well as the
diffusion coefficients of water inside a coacervate were found to
be reduced compared with that in bulk water. In addition, ELP phase
separation behaviors were also observed experimentally and the trend
of ELP concentration/length-dependent formation of a coacervate in
the simulations was found to be in qualitative agreement with our
experimental observations. Furthermore, simulations of the partitioning
of RNA polymers demonstrate that an RNA polymer with ethyl (hydrophobic)
modification favors the inside of a coacervate and shows a larger
radius of gyration in comparison with a normal RNA polymer without
modification (negatively charged). Our simulations provide a means
to explore the requirement for control over coacervate formation and
stability in a wide range of conditions. Understanding how specific
sequence and structural features affect coacervate morphology and
stability could help in the design of new biopolymers with additional
desirable properties
Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations
We performed coarse-grained molecular dynamics simulations
with
the Martini3 force field to investigate elastin-like polypeptide (ELP)
coacervate formation and its internal structural and dynamics properties.
Coacervate formation was found to be enhanced with increasing polymer
concentration and polymer length, whereas no significant changes in
the structural and dynamic properties inside the coacervate phase
were observed among coacervates with different polymer concentrations
and polymer lengths. The ion and water concentrations as well as the
diffusion coefficients of water inside a coacervate were found to
be reduced compared with that in bulk water. In addition, ELP phase
separation behaviors were also observed experimentally and the trend
of ELP concentration/length-dependent formation of a coacervate in
the simulations was found to be in qualitative agreement with our
experimental observations. Furthermore, simulations of the partitioning
of RNA polymers demonstrate that an RNA polymer with ethyl (hydrophobic)
modification favors the inside of a coacervate and shows a larger
radius of gyration in comparison with a normal RNA polymer without
modification (negatively charged). Our simulations provide a means
to explore the requirement for control over coacervate formation and
stability in a wide range of conditions. Understanding how specific
sequence and structural features affect coacervate morphology and
stability could help in the design of new biopolymers with additional
desirable properties
Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations
We performed coarse-grained molecular dynamics simulations
with
the Martini3 force field to investigate elastin-like polypeptide (ELP)
coacervate formation and its internal structural and dynamics properties.
Coacervate formation was found to be enhanced with increasing polymer
concentration and polymer length, whereas no significant changes in
the structural and dynamic properties inside the coacervate phase
were observed among coacervates with different polymer concentrations
and polymer lengths. The ion and water concentrations as well as the
diffusion coefficients of water inside a coacervate were found to
be reduced compared with that in bulk water. In addition, ELP phase
separation behaviors were also observed experimentally and the trend
of ELP concentration/length-dependent formation of a coacervate in
the simulations was found to be in qualitative agreement with our
experimental observations. Furthermore, simulations of the partitioning
of RNA polymers demonstrate that an RNA polymer with ethyl (hydrophobic)
modification favors the inside of a coacervate and shows a larger
radius of gyration in comparison with a normal RNA polymer without
modification (negatively charged). Our simulations provide a means
to explore the requirement for control over coacervate formation and
stability in a wide range of conditions. Understanding how specific
sequence and structural features affect coacervate morphology and
stability could help in the design of new biopolymers with additional
desirable properties