ArticleJournal of the American Chemical Society2015
pH-Responsive Self-Assembly of Polysaccharide through a Rugged Energy Landscape.
Article in Journal of the American Chemical Society, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- A cigarette filter-derived biomimetic cardiac niche for myocardial infarction repair.Bioactive materials · 2024Article
- Electro-Sorting Create Heterogeneity: Constructing A Multifunctional Janus Film with Integrated Compositional and Microstructural Gradients for Guided Bone Regeneration.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations.Molecules (Basel, Switzerland) · 2024Article
- GPU-Accelerated All-Atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber.Journal of chemical theory and computation · 2022Article
- The Synergistic Effects of AlPolymers · 2022Article
- Synthesis of chitosan/TCN nanocomposites with the carbon dioxide assisted phase inversion.RSC advances · 2022Article
- A Guide to the Continuous Constant pH Molecular Dynamics Methods in Amber and CHARMM [Article v1.0].Living journal of computational molecular science · 2022Article
- Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules.Science advances · 2020Article
- Network topology of LMWG cross-linked xyloglucan hydrogels for embedding hydrophobic nanodroplets: mechanistic insight and molecular dynamics.Drug delivery and translational research · 2020Article
- Polyelectrolyte in Electric Field: Disparate Conformational Behavior along an Aminopolysaccharide Chain.ACS omega · 2020Article
- Pectin biopolymer mechanics and microstructure associated with polysaccharide phase transitions.Journal of biomedical materials research. Part A · 2020Article
- Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules.Journal of the American Chemical Society · 2019Article
- Redox Is a Global Biodevice Information Processing Modality.Proceedings of the IEEE. Institute of Electrical and Electronics Engineers · 2019Article
- Electrobiofabrication: electrically based fabrication with biologically derived materials.Biofabrication · 2019Review
- Coupling Self-Assembly Mechanisms to Fabricate Molecularly and Electrically Responsive Films.Biomacromolecules · 2019Article
- Polysaccharide-Based Controlled Release Systems for Therapeutics Delivery and Tissue Engineering: From Bench to Bedside.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2018Review
- Catechol-Based Hydrogel for Chemical Information Processing.Biomimetics (Basel, Switzerland) · 2017Review
- All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.Journal of chemical theory and computation · 2016Article
- Fusing Sensor Paradigms to Acquire Chemical Information: An Integrative Role for Smart Biopolymeric Hydrogels.Advanced healthcare materials · 2016Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Self-assembling polysaccharides can form complex networks with structures and properties highly dependent on the sequence of triggering cues. Controlling the emergence of such networks provides an opportunity to create soft matter with unique features; however, it requires a detailed understanding of the subtle balance between the attractive and repulsive forces that drives the stimuli-induced self-assembly. Here we employ all-atom molecular dynamics simulations on the order of 100 ns to study the mechanisms of the pH-responsive gelation of the weakly basic aminopolysaccharide chitosan. We find that low pH induces a sharp transition from gel to soluble state, analogous to pH-dependent folding of proteins, while at neutral and high pH self-assembly occurs via a rugged energy landscape, reminiscent of RNA folding. A surprising role of salt is to lubricate the conformational search for the thermodynamically stable states. Although our simulations represent the early events in the self-assembly process of chitosan, which may take seconds or minutes to complete, the atomically detailed insights are consistent with recent experimental observations and provide a basis for understanding how environmental conditions modulate the structure and mechanical properties of the self-assembled polysaccharide systems. The ability to control structure and properties via modification of process conditions will aid in the technological efforts to create complex soft matter with applications ranging from bioelectronics to regenerative medicine.
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Registered trials
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