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Article ; Online: Mechanomaterials and Nanomechanics: Toward Proactive Design of Material Properties and Functionalities.

Zou, Guijin / Sow, Chorng Haur / Wang, Zhisong / Chen, Xiaodong / Gao, Huajian

ACS nano

2024 Volume 18, Issue 18, Page(s) 11492–11502

Abstract: While conventional mechanics of materials offers a passive understanding of the mechanical properties of materials in existing forms, a paradigm shift, referred to as mechanomaterials, is emerging to enable the proactive programming of materials' ... ...

Abstract	While conventional mechanics of materials offers a passive understanding of the mechanical properties of materials in existing forms, a paradigm shift, referred to as mechanomaterials, is emerging to enable the proactive programming of materials' properties and functionalities by leveraging force-geometry-property relationships. One of the foundations of this new paradigm is nanomechanics, which permits functional and structural materials to be designed based on principles from the nanoscale and beyond. Although the field of mechanomaterials is still in its infancy at the present time, we discuss the current progress in three specific directions closely linked to nanomechanics and provide perspectives on these research foci by considering the potential research directions, chances for success, and existing research capabilities. We believe this new research paradigm will provide future materials solutions for infrastructure, healthcare, energy, and environment.
Language	English
Publishing date	2024-04-27
Publishing country	United States
Document type	News
ISSN	1936-086X
ISSN (online)	1936-086X
DOI	10.1021/acsnano.4c03194
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Strong and tough fibrous hydrogels reinforced by multiscale hierarchical structures with multimechanisms.

Guo, Xiao / Dong, Xinyu / Zou, Guijin / Gao, Huajian / Zhai, Wei

Science advances

2023 Volume 9, Issue 2, Page(s) eadf7075

Abstract: Tough natural materials such as nacre, bone, and silk exhibit multiscale hierarchical structures where distinct toughening mechanisms occur at each level of the hierarchy, ranging from molecular uncoiling to microscale fibrillar sliding to macroscale ... ...

Abstract	Tough natural materials such as nacre, bone, and silk exhibit multiscale hierarchical structures where distinct toughening mechanisms occur at each level of the hierarchy, ranging from molecular uncoiling to microscale fibrillar sliding to macroscale crack deflection. An open question is whether and how the multiscale design motifs of natural materials can be translated to the development of next-generation biomimetic hydrogels. To address this challenge, we fabricate strong and tough hydrogel with architected multiscale hierarchical structures using a freeze-casting-assisted solution substitution strategy. The underlying multiscale multimechanisms are attributed to the gel's hierarchical structures, including microscale anisotropic honeycomb-structured fiber walls and matrix, with a modulus of 8.96 and 0.73 MPa, respectively; hydrogen bond-enhanced fibers with nanocrystalline domains; and cross-linked strong polyvinyl alcohol chains with chain-connecting ionic bonds. This study establishes a blueprint of structure-performance mechanisms in tough hierarchically structured hydrogels and can inspire advanced design strategies for other promising hierarchical materials.
Language	English
Publishing date	2023-01-11
Publishing country	United States
Document type	Journal Article
ZDB-ID	2810933-8
ISSN	2375-2548 ; 2375-2548
ISSN (online)	2375-2548
ISSN	2375-2548
DOI	10.1126/sciadv.adf7075
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Article ; Online: Deformation Coupled Moiré Mapping of Superlubricity in Graphene.

Bai, Huizhong / Zou, Guijin / Bao, Hongwei / Li, Suzhi / Ma, Fei / Gao, Huajian

ACS nano

2023 Volume 17, Issue 13, Page(s) 12594–12602

Abstract: The ultralow friction of two-dimensional (2D) materials, commonly referred to as superlubricity, has been associated with Moiré superlattices (MSLs). While MSLs have been shown to play a crucial role in achieving superlubricity, the long-standing ... ...

Abstract	The ultralow friction of two-dimensional (2D) materials, commonly referred to as superlubricity, has been associated with Moiré superlattices (MSLs). While MSLs have been shown to play a crucial role in achieving superlubricity, the long-standing challenge of achieving superlubricity in engineering has been attributed to surface roughness, which tends to destroy MSLs. Here, we show via molecular dynamics simulations that MSLs alone are not capable of capturing the friction behavior of a multilayer-graphene-coated substrate where similar MSLs persist in spite of significant changes in friction as the graphene coating thickness increases. To resolve this problem, a deformation coupled contact pattern is constructed to describe the spatial distribution of the atomic contact distance. It is shown that as the graphene thickness increases, the interfacial contact distance is determined by a competition between increased interfacial MSLs interactions and reduced out-of-plane deformation of the surface. A frictional Fourier transform model is further proposed to distinguish between intrinsic and extrinsic contributions to friction, with results showing that thicker graphene coatings exhibit lower intrinsic friction and higher sliding stability. These results shed light on the origin of interfacial superlubricity in 2D materials and may guide related applications in engineering.
Language	English
Publishing date	2023-06-20
Publishing country	United States
Document type	Journal Article
ISSN	1936-086X
ISSN (online)	1936-086X
DOI	10.1021/acsnano.3c02915
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Morphological transformations of vesicles with confined flexible filaments.

Shi, Chao / Zou, Guijin / Wu, Zeming / Wang, Meng / Zhang, Xinyun / Gao, Huajian / Yi, Xin

Proceedings of the National Academy of Sciences of the United States of America

2023 Volume 120, Issue 18, Page(s) e2300380120

Abstract: A fundamental understanding of cell shaping with confined flexible filaments, including microtubules, actin filaments, and engineered nanotubes, has been limited by the complex interplay between the cell membrane and encapsulated filaments. Here, ... ...

Abstract	A fundamental understanding of cell shaping with confined flexible filaments, including microtubules, actin filaments, and engineered nanotubes, has been limited by the complex interplay between the cell membrane and encapsulated filaments. Here, combining theoretical modeling and molecular dynamics simulations, we investigate the packing of an open or closed filament inside a vesicle. Depending on the relative stiffness and size of the filament to the vesicle as well as the osmotic pressure, the vesicle could evolve from an axisymmetric configuration to a general configuration with a maximum of three reflection planes, and the filament could bend in or out of plane or even coil up. A plethora of system morphologies are determined. Morphological phase diagrams predicting conditions of shape and symmetry transitions are established. Organization of actin filaments or bundles, microtubules, and nanotube rings inside vesicles, liposomes, or cells are discussed. Our results provide a theoretical basis to understand cell shaping and cellular stability and to help guide the development and design of artificial cells and biohybrid microrobots.
MeSH term(s)	Actin Cytoskeleton/metabolism ; Molecular Dynamics Simulation ; Cell Membrane ; Liposomes/metabolism ; Microtubules
Chemical Substances	Liposomes
Language	English
Publishing date	2023-04-25
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	209104-5
ISSN	1091-6490 ; 0027-8424
ISSN (online)	1091-6490
ISSN	0027-8424
DOI	10.1073/pnas.2300380120
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Article ; Online: Domain Aggregation and Associated Pore Growth in Lipid Membranes.

Liu, Yue / Zou, Guijin / Gao, Huajian

ACS nano

2021 Volume 15, Issue 1, Page(s) 604–613

Abstract: Recent experiments have shown that certain molecular agents can selectively penetrate and aggregate in bacterial lipid membranes, leading to their permeability and rupture. To help reveal and understand the underlying mechanisms, here we establish a ... ...

Abstract	Recent experiments have shown that certain molecular agents can selectively penetrate and aggregate in bacterial lipid membranes, leading to their permeability and rupture. To help reveal and understand the underlying mechanisms, here we establish a theory to show that the deformation energy of the membrane tends to limit the growth of molecular domains on a lipid membrane, resulting in a characteristic domain size, and that the domain aggregation significantly reduces the energy barrier to pore growth. Coarse-grained molecular dynamics simulations are performed to validate such domain aggregation and associated pore formation. This study sheds light on how lipid membranes can be damaged through molecular domain aggregation and contributes to establish a theoretical foundation for the next-generation membrane-targeting nanomedicine.
MeSH term(s)	Lipid Bilayers ; Molecular Dynamics Simulation
Chemical Substances	Lipid Bilayers
Language	English
Publishing date	2021-01-06
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ISSN	1936-086X
ISSN (online)	1936-086X
DOI	10.1021/acsnano.0c06057
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Article ; Online: Self-assembly of peptide nanocapsules by a solvent concentration gradient.

Li, Haopeng / Qian, Xuliang / Mohanram, Harini / Han, Xiao / Qi, Huitang / Zou, Guijin / Yuan, Fenghou / Miserez, Ali / Liu, Tian / Yang, Qing / Gao, Huajian / Yu, Jing

Nature nanotechnology

2024

Abstract: Biological systems can create materials with intricate structures and specialized functions. In comparison, precise control of structures in human-made materials has been challenging. Here we report on insect cuticle peptides that spontaneously form ... ...

Abstract	Biological systems can create materials with intricate structures and specialized functions. In comparison, precise control of structures in human-made materials has been challenging. Here we report on insect cuticle peptides that spontaneously form nanocapsules through a single-step solvent exchange process, where the concentration gradient resulting from the mixing of water and acetone drives the localization and self-assembly of the peptides into hollow nanocapsules. The underlying driving force is found to be the intrinsic affinity of the peptides for a particular solvent concentration, while the diffusion of water and acetone creates a gradient interface that triggers peptide localization and self-assembly. This gradient-mediated self-assembly offers a transformative pathway towards simple generation of drug delivery systems based on peptide nanocapsules.
Language	English
Publishing date	2024-04-26
Publishing country	England
Document type	Journal Article
ZDB-ID	2254964-X
ISSN	1748-3395 ; 1748-3387
ISSN (online)	1748-3395
ISSN	1748-3387
DOI	10.1038/s41565-024-01654-w
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Article ; Online: Hydrogen-bonds mediate liquid-liquid phase separation of mussel derived adhesive peptides.

Guo, Qi / Zou, Guijin / Qian, Xuliang / Chen, Shujun / Gao, Huajian / Yu, Jing

Nature communications

2022 Volume 13, Issue 1, Page(s) 5771

Abstract: Marine mussels achieve strong underwater adhesion by depositing mussel foot proteins (Mfps) that form coacervates during the protein secretion. However, the molecular mechanisms that govern the phase separation behaviors of the Mfps are still not fully ... ...

Abstract	Marine mussels achieve strong underwater adhesion by depositing mussel foot proteins (Mfps) that form coacervates during the protein secretion. However, the molecular mechanisms that govern the phase separation behaviors of the Mfps are still not fully understood. Here, we report that GK-16, a peptide derived from the primary adhesive protein Mfp-5, forms coacervate in seawater conditions. Molecular dynamics simulations combined with point mutation experiments demonstrate that Dopa- and Gly- mediated hydrogen-bonding interactions are essential in the coacervation process. The properties of GK-16 coacervates could be controlled by tuning the strength of the electrostatic and Dopa-mediated hydrogen bond interactions via controlling the pH and salt concentration of the solution. The GK-16* coacervate undergoes a pH induced liquid-to-gel transition, which can be utilized for the underwater delivery and curing of the adhesives. Our study provides useful molecular design principles for the development of mussel-inspired peptidyl coacervate adhesives with tunable properties.
MeSH term(s)	Adhesives/chemistry ; Animals ; Bivalvia/chemistry ; Dihydroxyphenylalanine ; Hydrogen ; Hydrogen Bonding ; Peptides ; Proteins/chemistry
Chemical Substances	Adhesives ; Peptides ; Proteins ; Dihydroxyphenylalanine (63-84-3) ; Hydrogen (7YNJ3PO35Z)
Language	English
Publishing date	2022-10-01
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2553671-0
ISSN	2041-1723 ; 2041-1723
ISSN (online)	2041-1723
ISSN	2041-1723
DOI	10.1038/s41467-022-33545-w
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Article ; Online: A Methylazanediyl Bisacetamide Derivative Sensitizes Staphylococcus aureus Persisters to a Combination of Gentamicin And Daptomycin.

Heo, Hee Young / Zou, Guijin / Baek, Seongeun / Kim, Jae-Seok / Mylonakis, Eleftherios / Ausubel, Frederick M / Gao, Huajian / Kim, Wooseong

Advanced science (Weinheim, Baden-Wurttemberg, Germany)

2023 Volume 11, Issue 9, Page(s) e2306112

Abstract: Infections caused by Staphylococcus aureus, notably methicillin-resistant S. aureus (MRSA), pose treatment challenges due to its ability to tolerate antibiotics and develop antibiotic resistance. The former, a mechanism independent of genetic changes, ... ...

Abstract	Infections caused by Staphylococcus aureus, notably methicillin-resistant S. aureus (MRSA), pose treatment challenges due to its ability to tolerate antibiotics and develop antibiotic resistance. The former, a mechanism independent of genetic changes, allows bacteria to withstand antibiotics by altering metabolic processes. Here, a potent methylazanediyl bisacetamide derivative, MB6, is described, which selectively targets MRSA membranes over mammalian membranes without observable resistance development. Although MB6 is effective against growing MRSA cells, its antimicrobial activity against MRSA persisters is limited. Nevertheless, MB6 significantly potentiates the bactericidal activity of gentamicin against MRSA persisters by facilitating gentamicin uptake. In addition, MB6 in combination with daptomycin exhibits enhanced anti-persister activity through mutual reinforcement of their membrane-disrupting activities. Crucially, the "triple" combination of MB6, gentamicin, and daptomycin exhibits a marked enhancement in the killing of MRSA persisters compared to individual components or any double combinations. These findings underscore the potential of MB6 to function as a potent and selective membrane-active antimicrobial adjuvant to enhance the efficacy of existing antibiotics against persister cells. The molecular mechanisms of MB6 elucidated in this study provide valuable insights for designing anti-persister adjuvants and for developing new antimicrobial combination strategies to overcome the current limitations of antibiotic treatments.
MeSH term(s)	Animals ; Daptomycin/pharmacology ; Staphylococcus aureus ; Gentamicins/pharmacology ; Methicillin-Resistant Staphylococcus aureus ; Microbial Sensitivity Tests ; Anti-Bacterial Agents/pharmacology ; Staphylococcal Infections/drug therapy ; Mammals
Chemical Substances	Daptomycin (NWQ5N31VKK) ; Gentamicins ; Anti-Bacterial Agents
Language	English
Publishing date	2023-12-21
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2808093-2
ISSN	2198-3844 ; 2198-3844
ISSN (online)	2198-3844
ISSN	2198-3844
DOI	10.1002/advs.202306112
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Anisotropy governs strain stiffening in nanotwinned-materials.

Taheri Mousavi, Seyedeh Mohadeseh / Zou, Guijin / Zhou, Haofei / Gao, Huajian

Nature communications

2018 Volume 9, Issue 1, Page(s) 1586

Language	English
Publishing date	2018-04-23
Publishing country	England
Document type	Letter ; Comment
ISSN	2041-1723
ISSN (online)	2041-1723
DOI	10.1038/s41467-018-03972-9
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Article: EML webinar overview: Simulation-assisted discovery of membrane targeting nanomedicine.

Zou, Guijin / Liu, Yue / Gao, Huajian

Extreme Mechanics Letters

2020 Volume 39, Page(s) 100817

Abstract: The COVID-19 pandemic has brought infectious diseases again to the forefront of global public health concerns. In this EML webinar (Gao, 2020), we discuss some recent work on simulation-assisted discovery of membrane targeting nanomedicine to counter ... ...

Abstract	The COVID-19 pandemic has brought infectious diseases again to the forefront of global public health concerns. In this EML webinar (Gao, 2020), we discuss some recent work on simulation-assisted discovery of membrane targeting nanomedicine to counter increasing antimicrobial resistance and potential application of similar ideas to the current pandemic. A recent report led by the world health organization (WHO) warned that 10 million people worldwide could die of bacterial infections each year by 2050. To avert the crisis, membrane targeting antibiotics are drawing increasing attention due to their intrinsic advantage of low resistance development. In collaboration with a number of experimental groups, we show examples of simulation-assisted discovery of molecular agents capable of selectively penetrating and aggregating in bacterial lipid membranes, causing membrane permeability/rupture. Through systematic all-atom molecular dynamics simulations and free energy analysis, we demonstrate that the membrane activity of the molecular agents correlates with their ability to enter, perturb and permeabilize the lipid bilayers. Further study on different cell membranes demonstrates that the selectivity results from the presence of cholesterol in mammalian but not in bacterial membranes, as the cholesterol can condense the hydrophobic region of membrane, preventing the penetration of the molecular agents. Following the molecular penetration, we establish a continuum theory and derive the energetic driving force for the domain aggregation and pore growth on lipid membrane. We show that the energy barrier to membrane pore formation can be significantly lowered through molecular aggregation on a large domain with intrinsic curvature and a sharp interface. The theory is consistent with experimental observations and validated with coarse-grained molecular dynamics simulations of molecular domain aggregation leading to pore formation in a lipid membrane. The mechanistic modelling and simulation provide some fundamental principles on how molecular antimicrobials interact with bacterial membranes and damage them through domain aggregation and pore formation. For treating viral infections and cancer therapy, we discuss potential size- and lipid-type-based selectivity principles for developing membrane active nanomedicine. These studies suggest a general simulation-assisted platform to accelerate discovery and innovation in nanomedicine against infectious diseases. EML Webinar speakers are updated at https://imechanica.org/node/24132.
Keywords	covid19
Language	English
Publishing date	2020-06-08
Publishing country	England
Document type	Journal Article
ZDB-ID	2810750-0
ISSN	2352-4316
ISSN	2352-4316
DOI	10.1016/j.eml.2020.100817
Database	MEDical Literature Analysis and Retrieval System OnLINE

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