Coarse-grained protein models and their applications

S Kmiecik, D Gront, M Kolinski, L Wieteska… - Chemical …, 2016 - ACS Publications
The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

[HTML][HTML] Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook

S Hussain, A Haji-Akbari - The Journal of Chemical Physics, 2020 - pubs.aip.org
Rare events are processes that occur upon the emergence of unlikely fluctuations. Unlike
what their name suggests, rare events are fairly ubiquitous in nature, as the occurrence of …

Charge me slowly, I am in a hurry: Optimizing charge–discharge cycles in nanoporous supercapacitors

K Breitsprecher, C Holm, S Kondrat - ACS nano, 2018 - ACS Publications
Nanoporous supercapacitors attract much attention as green energy storage devices with
remarkable cyclability and high power and energy densities. However, their use in high …

Modeling the magnetostriction effect in elastomers with magnetically soft and hard particles

PA Sánchez, OV Stolbov, SS Kantorovich, YL Raikher - Soft Matter, 2019 - pubs.rsc.org
We analyze theoretically the field-induced microstructural deformations in a hybrid
elastomer, that consists of a polymer matrix filled with a mixture of magnetically soft and …

Manipulation of contact angle hysteresis at electrified ionic liquid-solid interfaces

P Nie, X Jiang, X Zheng, D Guan - Physical Review Letters, 2024 - APS
Room-temperature ionic liquids (RTILs) are intriguing fluids that have drawn much attention
in applications ranging from tribology and catalysis to energy storage. With strong …

Importance of matrix inelastic deformations in the initial response of magnetic elastomers

PA Sánchez, T Gundermann, A Dobroserdova… - Soft Matter, 2018 - pubs.rsc.org
Being able to predict and understand the behaviour of soft magnetic materials paves the
way to their technological applications. In this study we analyse the magnetic response of …

Self-organization in dipolar cube fluids constrained by competing anisotropies

L Rossi, JG Donaldson, JM Meijer, AV Petukhov… - Soft Matter, 2018 - pubs.rsc.org
For magnetite spherical nanoparticles, the orientation of the dipole moment in the crystal
does not affect the morphology of either zero field or field induced structures. For non …

Surface relief of magnetoactive elastomeric films in a homogeneous magnetic field: molecular dynamics simulations

PA Sánchez, ES Minina, SS Kantorovich… - Soft Matter, 2019 - pubs.rsc.org
The structure of a thin magnetoactive elastomeric (MAE) film adsorbed on a solid substrate
is studied by molecular dynamics simulations. Within the adopted coarse-grained approach …

Cell-free layer of red blood cells in a constricted microfluidic channel under steady and time-dependent flow conditions

SM Recktenwald, K Graessel, Y Rashidi, JN Steuer… - Physical Review …, 2023 - APS
Constricted blood vessels in the circulatory system can severely impact the spatiotemporal
organization of red blood cells (RBCs) causing various physiological complications. In …

Clustering of microscopic particles in constricted blood flow

C Bächer, L Schrack, S Gekle - Physical Review Fluids, 2017 - APS
A mixed suspension of red blood cells (RBCs) and microparticles flows through a cylindrical
channel with a constriction mimicking a stenosed blood vessel. Our three-dimensional …