Predicting protein–ligand binding and unbinding kinetics with biased MD simulations and coarse-graining of dynamics: Current state and challenges
S Wolf - Journal of Chemical Information and Modeling, 2023 - ACS Publications
The prediction of drug–target binding and unbinding kinetics that occur on time scales
between milliseconds and several hours is a prime challenge for biased molecular …
between milliseconds and several hours is a prime challenge for biased molecular …
Topology of molecular deformations induces triphasic catch bonding in selectin–ligand bonds
CO Barkan, RF Bruinsma - Proceedings of the National …, 2024 - National Acad Sciences
Among the long-standing efforts to elucidate the physical mechanisms of protein–ligand
catch bonding, particular attention has been directed at the family of selectin proteins …
catch bonding, particular attention has been directed at the family of selectin proteins …
[HTML][HTML] Unusual aspects of charge regulation in flexible weak polyelectrolytes
This article reviews the state of the art of the studies on charge regulation (CR) effects in
flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of …
flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of …
Revealing the control mechanisms of pH on the solution properties of chitin via single-molecule studies
S Zhang, M Yu, G Zhang, G He, Y Ji, J Dong, H Zheng… - Molecules, 2023 - mdpi.com
Chitin is one of the most common polysaccharides and is abundant in the cell walls of fungi
and the shells of insects and aquatic organisms as a skeleton. The mechanism of how chitin …
and the shells of insects and aquatic organisms as a skeleton. The mechanism of how chitin …
Cryoprotective effect of wheat starch granular surface proteins on frozen HMW and LMW glutenins: Structure, property and functionality across length scales
H Tao, XH Fang, MJ Fang, C Ding, WH Cai, HL Wang - Food Chemistry, 2025 - Elsevier
Although frozen dough technology has demonstrated significant benefits, the mechanisms
underlying dough deterioration during freezing remain unclear. To overcome this obstacle …
underlying dough deterioration during freezing remain unclear. To overcome this obstacle …
Unveiling the binding mechanism between starch granule-surface proteins and glutenins during dough mixing process
C Ding, WH Cai, JY Sun, H Tao, HL Wang - Food Hydrocolloids, 2024 - Elsevier
Starch granule-surface proteins (SGSPs) and gluten proteins can interact to influence dough
quality. Despite their pronounced effects, the interaction mechanism remains insufficiently …
quality. Despite their pronounced effects, the interaction mechanism remains insufficiently …
Unfolding of von Willebrand Factor Type D Like Domains Promotes Mucin Adhesion
R Schlatterer, M Marczynski, B Hermann, O Lieleg… - Nano Letters, 2025 - ACS Publications
Mucins are the macromolecular key components of mucus. On wet epithelia of mammals,
mucin solutions and gels act as powerful biolubricants and reduce friction and wear by …
mucin solutions and gels act as powerful biolubricants and reduce friction and wear by …
Engineering the Mechanical Stability of a Therapeutic Complex between Affibody and Programmed Death-Ligand 1 by Anchor Point Selection
Protein–protein complexes can vary in mechanical stability depending on the direction from
which force is applied. Here, we investigated the mechanical stability of a complex between …
which force is applied. Here, we investigated the mechanical stability of a complex between …
Mechanism of DNA Intercalation by Chloroquine Provides Insights into Toxicity
J Joshi, MJ McCauley, M Morse, MR Muccio… - International Journal of …, 2024 - mdpi.com
Chloroquine has been used as a potent antimalarial, anticancer drug, and prophylactic.
While chloroquine is known to interact with DNA, the details of DNA–ligand interactions …
While chloroquine is known to interact with DNA, the details of DNA–ligand interactions …
Unveiling the binding mechanism between wheat arabinoxylan and different molecular weights of wheat glutenins during the dough mixing process
H Tao, YN Li, HY Zhou, JY Sun, MJ Fang, WH Cai… - Food …, 2025 - Elsevier
Water-soluble arabinoxylans (AX) is an important dietary fiber in wheat bran that influence
the gluten network. However, a comprehensive understanding of the mechanism remains …
the gluten network. However, a comprehensive understanding of the mechanism remains …