Review
Biochemistry & Molecular Biology
Aranyak Mitra, Nandini Sarkar
Summary: All proteins have the ability to transform into amyloid fibrils under specific conditions. Disulfide bonds play a crucial role in modulating the propensity of protein aggregation. Intra-molecular disulfide bonds stabilize the native structure, while intermolecular disulfide bonds aid in the aggregation process. This review analyzes the effects of these bonds on the amyloid aggregation of proteins associated with amyloid disorders.
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Chen Chong, Hongxia Liu, Shulong Wang, Kun Yang
Summary: This study investigated the electronic structure properties of single-layer MoS2 crystals under biaxial strain using density functional theory. Results showed a transition from direct to indirect band gap with small strain, maintaining characteristics of indirect band gap with increasing strain and linear decrease in band gap. Further analysis of density of states, sub-orbital density of states, thermodynamic parameters, and Raman spectroscopy revealed the strain-induced variations in single-layer MoS2, providing a theoretical basis for strain regulation of MoS2.
Article
Biochemistry & Molecular Biology
Yu-Cheng Liu, Dah-Yen Yang, Sheh-Yi Sheu
Summary: G-quadruplexes have become attractive drug targets in cancer therapy, but the polymorphic nature of their structures makes understanding their conformational conversion mechanisms challenging. This study used molecular dynamics simulation to show that as salt concentration increases, the mechanism of conformational conversion shifts from multi-pathway to sequential pathways, with conformational conversion being more feasible upon K+ binding compared to Na+ binding in high-salt solutions.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Physical
Tokio Watanabe, Hirokazu Yagi, Saeko Yanaka, Takumi Yamaguchi, Koichi Kato
Summary: This research developed a non-linear multivariate analysis using a kernel method to classify the conformations of oligosaccharides, allowing for a systematic comparison and understanding of the contributions of intraresidue conformational factors to their global dynamics. It sheds light on exploring the conformational spaces of oligosaccharides and other molecules with high degrees of motional freedom.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Food Science & Technology
Yajing Yang, Qiongling Chen, Qingshan Liu, Xiaowen Wang, Wenbin Bai, Zhenjia Chen, Antonella Pasqualone
Summary: The physicochemical attributes of kafirin derived from Jin Nuo 3 sorghum were altered after undergoing high-hydrostatic-pressure (HHP) treatment. The treatment led to a decrease in protein solubility and increased polarity within the amino acid microenvironment. The specific surface area and particle size also increased, while the zeta-potential value decreased. This treatment enhanced thermal stability and induced a more ordered secondary structure in kafirin.
Article
Polymer Science
Xinru Guo, Feng Liu, Meng Lv, Fengbiao Chen, Fei Gao, Zhenhua Xiong, Xuejiao Chen, Liang Shen, Faman Lin, Xuelang Gao
Summary: The introduction of dynamic covalent bonding in thermoset polymers has attracted attention for their ability to repair and recover when damaged. A catalyst-free bis-dynamic covalent polymer network containing vinylogous urethane and disulfide bonds was developed, showing reduced activation energy and improved self-healing efficiency. The mechanical properties of the healed materials are comparable to the initial ones.
Article
Polymer Science
Wentong Gao, Shuhang Li, Xiao Cao, Wen Li, Bing Han
Summary: The study highlighted the significant restoration of tensile strength of MnO2-cured polysulfide sealants under moderate thermal stimulus, and the enhancement of mechanical properties by fillers, albeit hindering the healing process to some extent. The polysulfide sealant modified with TiO2 was able to enhance tensile strength without sacrificing healing mechanical properties.
JOURNAL OF APPLIED POLYMER SCIENCE
(2021)
Article
Mathematics, Applied
Andrew Cleary, Jacob Page
Summary: This paper presents a new method for systematically exploring the free-energy landscape in the study of superfluids. It discovers new equilibrium states and evaluates the likelihood of observing certain states in experiments. Additionally, it investigates the dynamics near the minimizing state.
Article
Chemistry, Physical
Zhengyi Xu, Pengyuan Zhang, Bo Zhang, Bing Lei, Zhiyuan Feng, Yawei Shao, Yanqiu Wang, Guozhe Meng
Summary: This study investigated the effect of stress on the cathodic hydrogen evolution behavior of X70 pipeline steel through electrochemical tests, tensile tests, and microstructural characterization. The results showed that tensile stress increased the activity of hydrogen adsorption sites on the metal surface, which had a significant impact on the generation, adsorption, and permeation of hydrogen atoms. Experimental data demonstrated that tensile stress enhanced the adsorption of hydrogen atoms on the surface and inhibited the Tafel and Heyrovsky reaction, leading to an increase in subsurface hydrogen atom concentration and further enhancing the hydrogen embrittlement susceptibility of X70 steel.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Weijun Yang, Yanlin Zhu, Tianxi Liu, Debora Puglia, Jose M. Kenny, Pengwu Xu, Rui Zhang, Piming Ma
Summary: A novel amorphous and transparent polyurethane/nanocellulose elastomer with excellent self-healing, self-reinforcing and toughening performance is obtained by implementing a dual dynamic crosslinking strategy through multiple hydrogen and disulfide bonds. The elastomer can fully self-heal within 4.0 h at 50 degrees C and exhibits significantly increased tensile strength and toughness after multiple hot-pressing. The self-strength and self-toughening effects are attributed to the reconstruction of dual dynamic networks and the presence of multiple hydrogen bonds.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Evanthia Tzouma, Alkiviadis S. Paipetis, Nektaria-Marianthi Barkoula
Summary: This paper presents the development of vitrimer-based polymer systems that can be reshaped using electro-triggering, with short stress relaxation times and relatively high electrical conductivities.
ACS APPLIED POLYMER MATERIALS
(2023)
Article
Polymer Science
Qiaoyu Wang, Jianbin Wang, Anheng Wang, Chaoqun Zhou, Jiale Hu, Fei Pan
Summary: This study aims to analyze the effects of temperature and strain rate on the tensile properties of long glass fiber-reinforced polypropylene composites. The experimental results show that both tensile strength and tensile fracture stress increase significantly at a temperature of 25°C and strain rates of 10(-4), 10(-3), 10(-2), and 10(-1) s(-1). On the other hand, these properties decrease significantly when the strain rate is fixed at 10(-4) while temperatures range from -25°C to 75°C. Cracks appear on the fracture surface at lower temperatures, while matrix softening occurs at higher temperatures. These findings emphasize the significant influence of both strain rate and temperature on high fiber content long glass fiber-reinforced polypropylene composites.
Article
Physics, Applied
Jamoliddin Razzokov, Sunnatullo Fazliev, Dinora Erkinova, Shavkat Mamatkulov, Zhitong Chen
Summary: This study investigated the effects of reactive oxygen and nitrogen species (RONS) on the human epidermal growth factor (hEGF) through molecular dynamics simulations. The results showed that nitrosylation induced conformational changes in hEGF and disruption of disulfide bonds, but the structural stability of hEGF remained mostly unaffected.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Multidisciplinary Sciences
Korak Kumar Ray, Colin D. Kinz-Thompson, Jingyi Fei, Bin Wang, Qiao Lin, Ruben L. Gonzalez
Summary: Biomolecular machines utilize thermal and chemical energy to perform cellular processes, and they require dynamic rearrangements of structural components. The physical and structural mechanisms through which ligands achieve repurposing of these dynamics remain unknown.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Polymer Science
Jumpei Kida, Daisuke Aoki, Hideyuki Otsuka
Summary: This study reports the mechanochemical strengthening of cross-linked elastomers using macrocyclic mechanophores containing a dynamic covalent disulfide bond, successfully imparting the polymers with self-strengthening functionality without the need for any additives such as monomers and modifiers.
Article
Biochemistry & Molecular Biology
Gokul Govind, E. C. Nayana, Padmesh Anjukandi
Summary: The folding of a 16 residue polypeptide, a beta-hairpin in B1 domain of protein G, is influenced by various factors including backbone H-bond network, side chain H-bonds, and alignment of hydrophobic group side chains. Hydrophobic group side chain interactions are crucial in holding the beta-hairpin together, while denaturant urea affects the backbone H-bonds of GB1-hairpin. In the presence of strong hydrophobic interactions and consistent side chain H-bonding network, the denaturation process is slower compared to proteins without these interactions.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Josep Maria Bofill, Wolfgang Quapp, Guillermo Albareda, Iberio de P. R. Moreira, Jordi Ribas-Arino
Summary: The use of oriented external electric fields (OEEF) as a tool to accelerate chemical reactions has attracted significant interest. A new model is proposed to calculate the optimal OEEF for inducing barrierless chemical reaction path. By defining an effective potential energy surface (PES) considering both the original PES and the action of a constant OEEF, the optimal OEEF can be determined by locating a special point on the PES. The geometrical aspects of the optimal bond-breaking point (optimal BBP) and the optimal OEEF are discussed using a two-dimensional model, and numerical calculations serve as proof of concept.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Aparna G. Nair, D. Sravanakumar Perumalla, Padmesh Anjukandi
Summary: This study explored the feasibility of an internal nucleophile assisted disulfide bond formation in the nDsbD-DsbC complex through simulations, illustrating how DsbC is functionally activated by nDsbD in gram-negative bacteria.
Article
Chemistry, Physical
Anjitha Thadathil, Nayana Edavan Chathoth, Yahya A. Ismail, Padmesh Anjukandi, Pradeepan Periyat
Summary: In this study, a three-dimensional polyindole (PIN) gel without additives or cross-linkers was developed and demonstrated its potential as a supercapacitor. The PIN gel showed enhanced properties compared to conventionally synthesized PIN powder, and when combined with graphene, it yielded high-performance supercapacitor electrodes with improved rate capability and long-term stability.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Condensed Matter
E. Martinez-Aguilar, HLinh Hmok, I. Betancourt, J. Ribas-Arino, J. M. Siqueiros Beltrones
Summary: In this study, the possibility of manipulating the structural, electronic and magnetic properties of the KMnBi compound through chemical doping is investigated using first-principles calculations. It is found that KMnBi compound exhibits antiferromagnetic ordering and a direct gap of 0.287 eV. All solid solutions of KMn0.5M0.5Bi (M = Cu, Mg, Zn) show antiferromagnetic behavior in the ground state, while compositions of KMn0.75M0.25Bi (M = Cu, Mg, Zn) exhibit ferrimagnetic behavior. The magnetic response of KMnBi can be manipulated by appropriately substituting transition metals in the Mn cell site, suggesting potential applications in magnetic spintronics.
SOLID STATE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Isaac Alcon, Jordi Ribas-Arino, Iberio de P. R. Moreira, Stefan T. Bromley
Summary: Two-dimensional conjugated polymers (2DCPs) are organic 2D materials composed of arrays of carbon sp(2) centers connected by pi-conjugated linkers, and they are gaining attention for their potential applications in device technologies. In this study, we use first-principles calculations to predict the electronic and magnetic properties of a new class of hexagonally connected neutral mixed-valence 2DCPs. We find that these materials exhibit emergent superexchange-mediated antiferromagnetic interactions, making them a highly promising platform for the realization of all-organic quantum materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Josep Maria Bofill, Wolfgang Quapp, Guillem Albareda, Iberio de P. R. Moreira, Jordi Ribas-Arino, Marco Severi
Summary: The effect of oriented external electric fields (OEEF) on chemical reactivity has been extensively studied. The aim is to predict the orientation and amplitude of electric field that can facilitate a barrierless chemical process with the minimum strength. Recently, a model based on catastrophe and optimum control theories has been proposed to find the optimal electric field. This model is applied to a specific example to provide insight into its capabilities.
THEORETICAL CHEMISTRY ACCOUNTS
(2023)
Article
Chemistry, Physical
Aparna G. Nair, Arathi Das, Nayana Edavan Chathoth, Manash Pratim Sarmah, Padmesh Anjukandi
Summary: This study investigates the effect of chemical tailoring on the optical and photophysical properties of CzBP and finds that the introduction of a single -NO2 group or di-substitution can make it a potential TADF-active emitter. The study also reveals the change in the TADF mechanism due to the chemical modification of CzBP-LUMO.
Article
Chemistry, Multidisciplinary
Nicolas Chrysochos, Christos P. Constantinides, Gregory M. Leitus, Andreas Kourtellaris, Daniel B. Lawson, Merce Deumal, Jordi Ribas-Arino, Maria Angels Carvajal, Georgia A. Zissimou, Constantinos Nicolaides, Theodossis Trypiniotis, Panayiotis A. Koutentis
Summary: 1,3-Diphenyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl-6,7-dicarbonitrile is a stable electron-deficient organic radical that can be used as a building block in electronic and spintronic materials. Two polymorphs were identified, and one of them exhibits strong antiferromagnetic interactions.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Josep Maria Bofill, Marco Severi, Wolfgang Quapp, Jordi Ribas-Arino, Iberio de P. R. Moreira, Guillermo Albareda
Summary: The study of using oriented external electric fields (OEEFs) to control chemical reactivity and predicting the optimal OEEF for a reaction has gained significant attention. This paper presents a model based on catastrophe and optimum control theories to find the optimal OEEF for a given reaction valley in the potential energy surface (PES). The model, called the polarizable molecular electric dipole (PMED) model, constructs the effective PES by adding a term accounting for the interaction of OEEF with the molecular system. The proposed model successfully predicts the optimal OEEF for two different reactions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Daniel Vidal, Jordi Cirera, Jordi Ribas-Arino
Summary: Exploring the chemical space of a ligand and modulating its ligand field strength is an effective strategy for fine-tuning the physical properties of spin-crossover complexes. This computational study investigates how ligand substituent effects can modulate the transition temperature (T-1/2) in Fe(iii) SCO systems and identifies suitable descriptors for predicting these changes. The study provides insights into the design of new SCO systems with specific T-1/2 values based on ligand design.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Raul Santiago, Sergi Vela, Merce Deumal, Jordi Ribas-Arino
Summary: This study introduces MODA, a novel quantum-inspired descriptor that captures the electronic structure intricacies to excel in predicting molecular properties. By incorporating multi-moiety regularization technique, MODA is able to handle both intra- and intermolecular properties, and shows the best performance in intermolecular magnetic exchange coupling predictions.
Article
Chemistry, Multidisciplinary
Nuria Capo, Leoni A. Barrios, Joan Cardona, Jordi Ribas-Arino, Simon J. Teat, Olivier Roubeau, Guillem Aromi
Summary: The anion SiF62- plays a significant role in guiding the assembly of two different bispyridylpyrazolyl ligands, resulting in the formation of a novel triple stranded Fe(ii) dinuclear heteroleptic helicate.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
C. Roncero-Barrero, J. Ribas-Arino, I. de P. R. Moreira, M. Deumal
Summary: The use of purely organic materials is a promising approach for miniaturization of devices due to their interesting optical, electronic and magnetic properties. Bisdithiazolyl-based bisDTA compounds have emerged as promising candidates for radical-based single component conductors exhibiting simultaneously magnetic properties. This work focuses on the magnetism of pyridine-bridged bisDTA-multifunctional materials and reveals a correlation between the magnetic and conducting properties with the S/Se ratios in the neutral radical skeleton. The understanding of magnetism in these compounds is crucial for tailoring the properties of multifunctional materials through structural modifications.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Cristina Roncero-Barrero, Jordi Ribas-Arino, Merce Deumal, Iberio de P. R. Moreira
Summary: In recent years, bisdithiazolyl radicals have shown promise as molecular materials with both conductive and magnetic properties. Studying the electronic band structure and magnetic behavior of four different compounds, researchers found that these materials exhibit narrow band open-shell semiconductor characteristics and their magnetic behavior is consistent with their lowest energy electronic solutions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)