Article
Chemistry, Multidisciplinary
Adam C. Farsheed, Adam J. Thomas, Brett H. Pogostin, Jeffrey D. Hartgerink
Summary: 3D printing is extensively utilized in biomedical research, particularly for creating structures that mimic the mechanical properties of biological tissues. However, there is a challenge in 3D printing hydrogels due to the difficulty in patterning soft materials in three dimensions. To address this, novel hydrogels with desirable biological properties are needed as 3D printable inks.
ADVANCED MATERIALS
(2023)
Review
Biochemistry & Molecular Biology
Yehong Huo, Jian Hu, Yuanyuan Yin, Peng Liu, Kaiyong Cai, Wei Ji
Summary: Peptides can self-assemble into hierarchical nanostructures with excellent chemical and physical properties, making them widely applicable in bio-/nanotechnology. This review presents the latest research progress on self-assembling peptide-based nanomaterials and their applications in biomedicine and optoelectronics.
Article
Chemistry, Multidisciplinary
Hyun Lee, Dongwhan Lee
Summary: This Concept article discusses the precise spatial control over assembly patterns using molecular clips, which enable the construction of multi-layer pi-stacks and long-range spatial ordering through various design strategies and the choice of spine units.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Peng-Fei Cui, Xin-Ran Liu, Yue-Jian Lin, Zhen-Hua Li, Guo-Xin Jin
Summary: This study reports the rational design of a metallacage with carborane functionality and cooperative dihydrogen binding sites for the highly selective capture of cyclohexane molecules, which could potentially have exciting future applications in supramolecular chemistry for the selective adsorption and separation of alkane molecules.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Nicolas A. Grosso-Giordano, Christian Schroeder, Le Xu, Andrew Solovyov, David W. Small, Hubert Koller, Stacey I. Zones, Alexander Katz
Summary: This study investigates the interaction between a molecule and a pore mouth by characterizing the conformation of a macrocyclic calix[4]arene-Ti-IV complex grafted on the external surface of a zeotype. The unique conformation of the complex is detected when grafted at crystallographically equivalent locations, revealing how the surrounding environment controls this confinement. Overall, the study provides insights into the essential intermediate for adsorption processes and demonstrates the sensitivity of the confinement control.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
M. Hussain Sangji, Hiroaki Sai, Stacey M. Chin, Sieun Ruth Lee, Ivan R. Sasselli, Liam C. Palmer, Samuel Stupp
Summary: The morphology of supramolecular peptide nanostructures is influenced by factors such as the balance of molecule packing, the diversity of peptide sequences, and the twisting of beta-sheets. Altering the peptide sequence can change the morphology and supramolecular chirality of the nanostructures. Additionally, increasing charge repulsion between molecules leads to a change in morphology.
Article
Chemistry, Multidisciplinary
Niklas Grabicki, Khoa T. D. Nguyen, Steffen Weidner, Oliver Dumele
Summary: A set of strained aromatic macrocycles based on [n]cyclo-2,7-(4,5,9,10-tetrahydro)pyrenylenes with size-dependent photophysical properties is presented. The rim confinement strategy makes cycloparaphenylenes an attractive supramolecular host family with strong binding capabilities. The structural and thermodynamic reasons for the exceptionally strong binding have been elucidated through combination of experimental and computational methods.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Raquel Fernandez-Garcia, Juan C. Munoz-Garcia, Matthew Wallace, Laszlo Fabian, Elena Gonzalez-Burgos, M. Pilar Gomez-Serranillos, Rafaela Raposo, Francisco Bolas-Fernandez, M. Paloma Ballesteros, Anne Marie Healy, Yaroslav Z. Khimyak, Dolores R. Serrano
Summary: The antifungal drug amphotericin B interacts differently with fungal and mammalian cells, leading to efficacy against fungi and toxicity in mammalian cells. Understanding the self-assembly states of amphotericin B in aqueous media and the impact of excipients on its aggregation states can modulate the drug's diffusion across membranes, improve efficacy, and reduce toxicity. Tuning the aggregation state of amphotericin B formulations is a promising strategy to achieve a more selective response against fungal cells and minimize toxicity in mammalian cells.
JOURNAL OF CONTROLLED RELEASE
(2022)
Review
Chemistry, Multidisciplinary
Ying Zhang, Yingying Yu, Jie Gao
Summary: Nanomedicines offer distinct clinical advantages over traditional therapeutic and diagnostic agents. Supramolecular nanomedicines made from in-situ self-assembling peptides have emerged as a promising strategy, combining the advantages of nanomedicine and prodrug approaches while addressing their respective limitations.
FRONTIERS IN CHEMISTRY
(2022)
Review
Engineering, Biomedical
Ji-eun Kim, Jeon Hyeong Kang, Woo Hyun Kwon, Inseo Lee, Sang Jun Park, Chun-Ho Kim, Woo-jin Jeong, Jun Shik Choi, Kyobum Kim
Summary: Molecular self-assembly is a widely studied method in the biomedical field for developing biomolecular nanostructures. These self-assembled nanostructures exhibit high binding affinity and selectivity by displaying multiple ligands/receptors on their surface. Various self-assembled nanostructure-based biosensors have been developed using different biomolecules and their combinations with non-biological substances, with the aim of detecting specific targets.
BIOMATERIALS RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Huilei Dong, Mingshui Wang, Shihui Fan, Chuanliu Wu, Chunhui Zhang, Xia Wu, Bin Xue, Yi Cao, Junjie Deng, Dan Yuan, Junfeng Shi
Summary: This study reports the folding of a thiol-rich peptide into an amphiphilic beta-hairpin conformation through the formation of two hetero-disulfide bonds, and its subsequent self-assembly into a hydrogel. It is the first case of using multiple disulfide bonds to control conformational change and self-assembly, providing a cell-compatible hydrogel material for potential biomedical applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Hao Chen, Jin Zhang, Wenting Yu, Yi Cao, Zhaozhen Cao, Yebang Tan
Summary: The study demonstrates the control of viscoelasticity of polymer networks by designing crosslinks with variable molecular dynamics, achieving a quantitative control over mechanical properties and reversible mechanical response. This strategy paves the way for engineering smart responsive materials by tailoring the mechanical properties of polymer networks at the molecular level.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Leyong Zhou, Changyin Yang, Weitao Dou, Tongxia Jin, Haibo Yang, Lin Xu
Summary: This review summarizes the application of micro/nanofluidic techniques in constructing supramolecular assemblies of different scales, and highlights the advantages of these techniques over conventional synthesis methods. Furthermore, it emphasizes the potential of micro/nanofluidic systems in improving our understanding of supramolecular self-assembly processes.
CHINESE CHEMICAL LETTERS
(2024)
Article
Chemistry, Multidisciplinary
Xiaoyun Dong, Xianyin Dai, Guorong Li, Ying-Ming Zhang, Xiufang Xu, Yu Liu
Summary: The optimization of molecular conformation and aggregation modes is crucial for the development of new luminescent materials for biochemical research and medical diagnostics. In this study, a highly emissive macrocycle (1) was synthesized and demonstrated unique photophysical properties in aqueous solution and the solid state. The macrocycle showed self-interpenetrated complex formation and emitted bright yellow fluorescence in the crystal lattice. Furthermore, it exhibited two-photon absorption property upon excitation by near-infrared light and acted as an efficient photosensitizer to produce singlet oxygen. Importantly, the macrocycle's association with negatively charged biomacromolecules enabled organelle-specific migration from lysosome to nucleus during cell apoptosis, offering a potential approach for identifying different biospecies and monitoring physiological events at subcellular level.
Article
Chemistry, Multidisciplinary
Zongshang Li, Ke Xiao, Qingyun Wan, Rui Tang, Kam-Hung Low, Xiaodong Cui, Chi-Ming Che
Summary: The introduction of multiple kinetic aggregation states (Aggs) into the self-assembly pathway can increase the complexity and flexibility of the self-assemblies. This was achieved by using a series of chiral and achiral d(10) Au-I bis(N-heterocyclic carbene, NHC) complexes, where the achiral complex could undergo self-assembly with multiple kinetic Aggs. The chiral Au-I self-assemblies exhibited nonlinear optical response of second harmonic generation (SHG) and could function as optical waveguides with strong emission polarization, while these properties were absent in the achiral analogue.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Alfredo Gonzalez-Calderon, Martin Chavez-Paez, Enrique Gonzalez-Tovar, Marcelo Lozada-Cassou
JOURNAL OF PHYSICAL CHEMISTRY B
(2018)
Article
Chemistry, Physical
Eduardo Basurto, Peter Gurin, Szabolcs Varga, Gerardo Odriozola
Summary: The study examined the close-packed structure and ordering properties of hard ellipses between two parallel hard walls, revealing two competing densest packings of ellipses. The results highlight that the densest packing does not depend on the aspect ratio of the ellipse, and the global phase diagram shows universal behavior.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Multidisciplinary
Peter Gurin, Gerardo Odriozola, Szabolcs Varga
Summary: The effect of out-of-plane positional freedom on the stability of two-dimensional nematic order of hard non-spherical particles was examined using the second virial density-functional theory. It was found that more particles are needed for the formation of 2D nematics with increasing H when the particles are hard ellipsoids, while the opposite tendency is observed in the case of hard cylinders. This paradox can be explained by projecting the three-dimensional system into a 2D mixture of particles with position-dependent aspect ratios and molecular areas.
NEW JOURNAL OF PHYSICS
(2021)
Article
Physics, Condensed Matter
Miguel Gomez de Santiago, Peter Gurin, Szabolcs Varga, Gerardo Odriozola
Summary: This research provides theoretical basis for the extended principle of corresponding states and demonstrates its application to short-range pair potentials with anisotropy. By simulations and theoretical calculations, it is found that the binodals of oblate hard ellipsoids collapse into a single curve in the Delta B-2*-rho(r) plane for a given aspect ratio. This finding is independent of the local structure of the fluid.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Socrates A. Rivera-Cerecero, Marcelo Lozada-Cassou
Summary: A reformulation of the Ornstein-Zernike equation is derived for a homogeneous isotropic fluid composed of m species with spherical symmetry. This reformulation introduces a new set of functions obtained through a matrix factorization. To validate this approach, the resulting equations are solved for a binary mixture of hard spheres and compared to standard solutions and molecular dynamics simulations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Alvaro Ramos Peralta, Gerardo Odriozola
Summary: We have developed an all-atom pairwise additive model for hydrogen peroxide using an optimization procedure based on artificial neural networks (ANNs). The model includes a dihedral potential and is parametrized by training simple ANNs to minimize differences between various properties and experimental values. We obtained good agreement with experimental data for a range of properties.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
A. Silva-Caballero, A. Lozada-Hidalgo, M. Lozada-Cassou
Summary: The electrical double layer for three different topologies of nanopore electrodes is studied, and analytical formulas for the mean electrostatic potential, electrolyte's reduced concentration, and electrical field profiles are exhibited. Numerical results show that the spherical topology has the higher differential capacitance at lower temperatures.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
H. A. Perez-Ramirez, A. Moncho-Jorda, G. Odriozola
Summary: Using molecular dynamic simulations and experimental calculations, the free energy transfer and diffusion properties of phenol, methane, and 5-fluorouracil in water-pNIPAM mixtures with different polymer volume fractions were studied. The results showed that phenol and 5-FU attached to the polymer surface and exhibited negative values of free energy transfer at different temperatures, while methane showed a change in free energy transfer sign above and below the critical solution temperature. The free energy transfer and diffusion coefficient both exhibited a linear relationship with polymer concentration.
Article
Chemistry, Physical
Barbara Di Credico, Gerardo Odriozola, Simone Mascotto, Andreas Meyer, Laura Tripaldi, Arturo Moncho-Jorda
Summary: The significant improvements in polymer composites properties have been attributed to the ability of filler nanoparticles to self-assemble into anisotropic structures. In this study, the self-assembly behavior and mechanism of core-shell nanoparticles in solution was investigated. It was found that core-shell nanoparticles with a polymer shell can self-assemble into chain-like structures.
Article
Physics, Multidisciplinary
Eduardo Basurto, Peter Gurin, Szabolcs Varga, Gerardo Odriozola
PHYSICAL REVIEW RESEARCH
(2020)
Article
Physics, Fluids & Plasmas
Peter Gurin, Szabolcs Varga, Gerardo Odriozola
Article
Chemistry, Multidisciplinary
Arturo Moncho-Jorda, Ana B. Jodar-Reyes, Matej Kanduc, Alicia German-Bellod, Juan M. Lopez-Romero, Rafael Contreras-Caceres, Francisco Sarabia, Miguel Garcia-Castro, Hector A. Perez-Ramirez, Gerardo Odriozola
Article
Chemistry, Physical
H. A. Perez-Ramirez, G. Odriozola
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
H. A. Perez-Ramirez, C. Haro-Perez, G. Odriozola
ACS APPLIED POLYMER MATERIALS
(2019)
Article
Chemistry, Physical
H. A. Perez-Ramirez, C. Haro-Perez, E. Vazquez-Contreras, J. Klapp, G. Bautista-Carbajal, G. Odriozola
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)