From system modeling to system analysis: The impact of resolution level and resolution distribution in the computer-aided investigation of biomolecules

M Giulini, M Rigoli, G Mattiotti, R Menichetti… - Frontiers in Molecular …, 2021 - frontiersin.org
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 …

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 …

An information-theory-based approach for optimal model reduction of biomolecules

M Giulini, R Menichetti, MS Shell… - Journal of chemical …, 2020 - ACS Publications
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 …

Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes

Y Tang, Y Liu, D Zhang, J Zheng - Langmuir, 2023 - ACS Publications
Polymer brushes have witnessed extensive utilization and progress, driven by their distinct
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 …

DES Santos, D Li, M Ramstedt, JE Gautrot, TA Soares - Langmuir, 2019 - ACS Publications
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 …

A Multiscale Analysis of the CzrA Transcription Repressor Highlights the Allosteric Changes Induced by Metal Ion Binding

M Rigoli, R Potestio, R Menichetti - The Journal of Physical …, 2024 - ACS Publications
Allosteric regulation is a widespread strategy employed by several proteins to transduce
chemical signals and perform biological functions. Metal sensor proteins are exemplary in …

Conformation and topology of cyclical star polymers

D Breoni, E Locatelli, L Tubiana - The Journal of Chemical Physics, 2024 - pubs.aip.org
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 …

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 …

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 …

[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 …