From system modeling to system analysis: The impact of resolution level and resolution distribution in the computer-aided investigation of biomolecules
The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …
fields, enables researchers to investigate biological systems at the molecular level with …
Towards next generation polymer surfaces: Nano-and microlayers of star macromolecules and their design for applications in biology and medicine
B Mendrek, N Oleszko-Torbus, P Teper… - Progress in Polymer …, 2023 - Elsevier
Star polymers with well-defined molecular architectures have been widely studied in the last
few decades. Of particular interest has been processing-structure-property relationships of …
few decades. Of particular interest has been processing-structure-property relationships of …
An information-theory-based approach for optimal model reduction of biomolecules
In theoretical modeling of a physical system, a crucial step consists of the identification of
those degrees of freedom that enable a synthetic yet informative representation of it. While in …
those degrees of freedom that enable a synthetic yet informative representation of it. While in …
Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes
Polymer brushes have witnessed extensive utilization and progress, driven by their distinct
attributes in surface modification, tethered group functionality, and tailored interactions at the …
attributes in surface modification, tethered group functionality, and tailored interactions at the …
Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly (dimethyl aminoethyl methacrylate) and …
The complex solution behavior of polymer brushes is key to control their properties,
including for biomedical applications and catalysis. The swelling behavior of poly (dimethyl …
including for biomedical applications and catalysis. The swelling behavior of poly (dimethyl …
A Multiscale Analysis of the CzrA Transcription Repressor Highlights the Allosteric Changes Induced by Metal Ion Binding
Allosteric regulation is a widespread strategy employed by several proteins to transduce
chemical signals and perform biological functions. Metal sensor proteins are exemplary in …
chemical signals and perform biological functions. Metal sensor proteins are exemplary in …
Conformation and topology of cyclical star polymers
We study the conformation and topological properties of cyclical star polymers with f ring
arms, each made of n beads. We find that the conformational properties of unlinked cyclical …
arms, each made of n beads. We find that the conformational properties of unlinked cyclical …
Phase behaviors of aba star polymer and nanoparticles confined in a sphere with soft inner surface
M Sun, Z Zhang, Y Li, W Li, Q Liao, L Qin - Polymers, 2022 - mdpi.com
The phase behaviors of an ABA star polymer and nanoparticles confined in a sphere with
soft inner surface, which is grafted with homopolymer brushes have been studied by the self …
soft inner surface, which is grafted with homopolymer brushes have been studied by the self …
Using coarse-grained models to examine structure-property relationships of diblock-arm star polymers
KR Hinkle - European Polymer Journal, 2021 - Elsevier
Molecular dynamics simulations were used to verify that diblock-arm star polymers (SPs)
can be accurately described using coarse-grained models. Each arm of the SPs examined …
can be accurately described using coarse-grained models. Each arm of the SPs examined …
[HTML][HTML] Investigate the z-average mean-square radius of gyration of star-shape polymers using the average number of subchains
Y Tian, H Song, F Gu, L Bai, H Wang, X Ba - Physics Letters A, 2019 - Elsevier
The general treatment is proposed to investigate the explicit expressions of the average
number of subchains with definite monomer sequences on the polymer skeleton, in which …
number of subchains with definite monomer sequences on the polymer skeleton, in which …