Article
Nutrition & Dietetics
Ester Arevalo Sureda, Kateryna Pierzynowska, Bjorn Westrom, Per Torp Sangild, Thomas Thymann
Summary: The study found that key pancreatic enzymes, amylase and trypsin, are immature following pre-term birth, potentially contributing to reduced digestive capacity in pre-term neonates. Rapid post-natal increases occur within few weeks of pre-term birth, partly stimulated by enteral colostrum intake, reflecting a marked adaptation capacity. Alternatively, lipase is less affected by pre-/post-natal age and feeding. Thus, there is a highly enzyme-specific and asymmetric perinatal development of the exocrine pancreas.
FRONTIERS IN NUTRITION
(2021)
Article
Biochemistry & Molecular Biology
Sergey E. Kruchinin, Ekaterina E. Kislinskaya, Gennady N. Chuev, Marina V. Fedotova
Summary: In this study, the hydrated state of protein BPTI was characterized using molecular dynamics and the integral equation method. The results revealed a well-defined hydration layer around the protein and provided insight into the localization of water molecules. This research contributes to our understanding of protein hydration.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Engineering, Chemical
Joynal Abedin, Shamim Mahbub, Mohammad Majibur Rahman, Anamul Hoque, Dileep Kumar, Javed Masood Khan, Ahmed M. El-Sherbeeny
Summary: The study investigated the interaction between BSA and TTAB in different solvents, finding changes in critical micelle concentration and spontaneity of micellization process. The addition of salt decreased the cmc value in mixed systems, while temperature and additives influenced the dissociation degree and fraction of ion binding. The free energy of micellization was found to be negative, indicating energetically spontaneous micellization process.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Felipe Polo-Garzon, Thomas F. Blum, Zhenghong Bao, Kristen Wang, Victor Fung, Zhennan Huang, Elizabeth E. Bickel, De-en Jiang, Miaofang Chi, Zili Wu
Summary: The study reveals that during the catalytic conversion of 2-propanol on Pd/TiO2 at low temperatures, coverage of Pd sites occurs due to the generation of SMSIs. The SMSIs that appear during the reaction fully reverse upon exposure to O-2 at room temperature, which may have contributed to the challenge of identifying them in the past.
Article
Biochemistry & Molecular Biology
Pankaj Kumar, Niloy Sarkar, Amit Singh, Mahima Kaushik
Summary: Silica nanoparticles (SiNPs) were synthesized using condensation method and further surface functionalized with 3-aminopropyltetraethoxysilane (APTES) to form bioactive conjugates. These nanoparticles were characterized using various techniques and their effects on bovine trypsin were studied. SiNPs destabilize the trypsin structure, while SiNPs@APTES provide stabilizing effect and act as an activator for trypsin. These findings suggest that SiNPs and SiNP@APTES can regulate trypsin activity in biomedical applications.
PROCESS BIOCHEMISTRY
(2023)
Article
Chemistry, Physical
Siyuan Zhao, Huayu Pei, Quan Yang, Kangli Liu, Yuanyuan Huang, Zhuo Wang, Guosheng Shao, Jinping Liu, Junling Guo
Summary: Low electrolyte/sulfur ratio is an important factor in increasing the energy density of lithium-sulfur batteries. By using catalytic hosts to suppress the shuttle effect, the E/S has been widely lowered. However, the shelf-life of these cathodes has not been studied. Our research reveals that the adsorption strength of commonly-used catalytic hosts is critical for effectively hindering the disproportionation of polysulfides.
Article
Biochemistry & Molecular Biology
Alexander Denesyuk, Sergei E. Permyakov, Mark S. Johnson, Eugene A. Permyakov, Vladimir N. Uversky, Konstantin Denessiouk
Summary: This study identified a universal structural motif NBCZone in proteinases and revealed a complete Structural Catalytic Core (SCC) consisting of different classes and groups. Comparative analysis showed that amino acid variations at specific positions can modulate enzymatic activity by affecting the interaction between catalytic acid core and supplementary core. The findings contribute significantly to the analysis and systematization of (chymo)trypsin-like serine/cysteine fold proteinases' 3D structures.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Physical
Saburo Hosokawa, Yudai Oshino, Toyokazu Tanabe, Hiroaki Koga, Kosuke Beppu, Hiroyuki Asakura, Kentaro Teramura, Teruki Motohashi, Mitsutaka Okumura, Tsunehiro Tanaka
Summary: The strong metal-support interaction can lead to negative outcomes such as decreased catalytic activity for platinum group metal nanoparticles; however, in this study, the Mn-doped CaO(111) plane exhibited excellent catalytic activity for NO reduction despite the absence of a Pd metal surface, providing a new design guideline for environmental catalysts.
Article
Chemistry, Applied
Feng Hong, Shengyang Wang, Junying Zhang, Junhong Fu, Qike Jiang, Keju Sun, Jiahui Huang
Summary: Gold catalysts have shown lower catalytic activity in chemoselective hydrogenation reactions compared to platinum group metals, but this study demonstrates that chemoselective hydrogenation activity can be enhanced by up to 3.3 times through the hydrogen reduction strategy on Au/TiO2 catalysts. Strong metal-support interaction between gold nanoparticles and TiO2 support is introduced through hydrogen reduction, partially dispersing reduced TiOx on the Au surface and benefiting H-2 activation.
CHINESE JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
Nguyet N. T. Pham, Sung Gu Kang, Hyoung-Juhn Kim, Chanho Pak, Byungchan Han, Seung Geol Lee
Summary: Ni3Mo alloys are promising non-platinum group metal catalysts for hydrogen evolution reactions in alkaline solution, with Ni3Mo(1 0 1) showing the fastest dissociation of water and higher electrocatalytic activity compared to other Ni3Mo surfaces.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
Summary: The short-range corrected reduced density matrix functional omega P22 is developed to utilize the advantages of functionals in KS-DFT and RDMFT without double-counting, outperforming other 1-RDM functionals in tests of thermochemistry, nonbonded interactions, and bond dissociation energy. Omega P22 shows less systematic error for systems involving fractional spins and can accurately predict the energies for different single and multiple bonds, filling a gap left by commonly used KS-DFT and RDMFT functionals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Food Science & Technology
Yuwan Liu, Xiaojing Li, Shangyuan Sang, David Julian McClements, Long Chen, Jie Long, Aiquan Jiao, Jinpeng Wang, Xueming Xu, Zhengyu Jin, Chao Qiu
Summary: In this study, soybean peptide-succinic acid-modified cyclodextrin nanoparticles were successfully prepared and their structure and properties were investigated. The optimal SPT/SACD mass ratio and SPT average molecular weight were found to be 2:1 and 300 Da, respectively. The prepared nanoparticles exhibited good uniformity and their interaction with enzymes was found to alter the enzyme protein structure and enhance the inhibitory effect of EGCG on the enzyme.
FOOD RESEARCH INTERNATIONAL
(2022)
Article
Chemistry, Physical
Changlong Zheng, Danjun Mao, Zhaoyi Xu, Shourong Zheng
Summary: This study investigates the catalytic performance and thermal durability of Ru and Ag supported on CeO2 catalysts for soot oxidation. The results show that Ru/CeO2 catalyst exhibits high catalytic activity and strong thermal stability, which can be attributed to the strong interactions between Ru and CeO2.
JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Yating Wang, Chao Wang, Kai Zeng, Shuoming Wang, Hongliang Zhang, Xiaowen Li, Zhong Wang, Chuanhui Zhang
Summary: The study demonstrates that different morphologies of Nb2O5 supports significantly influence the catalytic activity of MnOx catalysts, with the layer-like morphology of MnOx/Nb2O5-L showing the best performance. However, MnOx/Nb2O5-L exhibits good surface dispersion and strong metal-support interaction, but suffers from irreversible deactivation after long-term catalytic reactions.
APPLIED SURFACE SCIENCE
(2022)
Article
Nutrition & Dietetics
Tania Marchbank, Sandra J. M. ten Bruggencate, Raymond J. Playford
Summary: The study demonstrated that protease inhibitors effectively protected bovine colostrum, chicken eggs, and epidermal growth factor from digestion by pancreatic enzymes and enhanced protective effects against colonic damage caused by dextran sodium sulfate in in vitro and in vivo models.
JOURNAL OF NUTRITION
(2021)
Article
Chemistry, Physical
Kalyanmoy Jana, Ushasi Pramanik, Kapil S. Ingle, Ribhu Maity, Saptarshi Mukherjee, Susanta K. Nayak, Subhas Chandra Debnath, Tithi Maity, Swapan Maity, Bidhan Chandra Samanta
Summary: In this study, monomeric copper(II) complex (1) and polymeric copper(II) complex (2) were synthesized using NNN and NNO tridentate Schiff base ligands and characterized by various analytical techniques. Complex 2 exhibited higher efficiency in photodegradation of Methylene Blue and strong interaction with Bovine Serum Albumin (BSA). Additionally, cell viability studies showed that the complexes could potentially be used as biomaterial transplants.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Shashi Shekhar, Paritosh Mahato, Rahul Yadav, Sachin Dev Verma, Saptarshi Mukherjee
Summary: This study reports ascorbic acid-templated blue-emitting copper nanoclusters (CuNCs) with excellent thermoresponsive properties. When mixed with red-emitting silver nanoclusters (AgNCs) templated by bovine serum albumin (BSA), the CuNCs can generate white light emission (WLE) that closely resembles pure white light. Cell viability data and confocal laser scanning microscopy images of HeLa cells confirm the nontoxic and biocompatible nature of these CuNCs.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Tapasi Chand, Laxmikanta Khamari, Deepak Chopra, Saptarshi Mukherjee, Manmohan Kapur
Summary: A one-step Rh-catalyzed method for site-selective ortho-C-H alkynylation of perylene, mono- and diimides of naphthalene is reported. This method not only increases the efficiency of ortho-functionalization of dyes but also provides a quick access route to highly functionalized dyes with potential optoelectronic applications.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Ushasi Pramanik, Laxmikanta Khamari, Saurabh Rai, Paritosh Mahato, Atanu Nandy, Rahul Yadav, Sameeksha Agrawal, Saptarshi Mukherjee
Summary: This study reveals the inhibition of alcohol-induced aggregation of Trypsin by macrocyclic cavitand, beta-cyclodextrin (beta-CD). The interaction between beta-CD and native protein inhibits fibril formation, reduces functional activity, and reduces the risk of pancreatitis and pancreatic cancer.
Article
Chemistry, Physical
Srikrishna Pramanik, Paritosh Mahato, Ushasi Pramanik, Atanu Nandy, Laxmikanta Khamari, Shivam Shrivastava, Saurabh Rai, Saptarshi Mukherjee
Summary: This study presents an integrative approach combining spectroscopic and computational studies to investigate the fluorescence properties of the fluorescent molecular rotor AuO after interacting with DNA. It is found that DNA acts as a scaffold for the formation of AuO dimers, and the photophysical properties of AuO depend on the nucleotide compositions. By analyzing the fluorescence spectra of AuO, the most stable single nucleotide mismatch in a DNA sequence can be identified, which is significant for the development of analogues targeting mismatched DNA sequences.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Bhawna Saini, Laxmikanta Khamari, Tushar Kanti Mukherjee
Summary: Understanding the aggregation and catalytic efficacy of citrate-stabilized Au NPs with CTAB surfactants is important in various applications. The study reveals that Au NPs aggregate into dense compact aggregates in the presence of CTAB and the catalytic rate decreases with increasing aggregation. The surface restructuring of Au NPs via ligand exchange with H- ions affects their catalytic activity.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Organic
Nandkishor Prakash Khot, Paritosh Mahato, T. K. Sajeev, Saptarshi Mukherjee, Manmohan Kapur
Summary: This study presents a sustainable approach for the regioselective C(7)-H alkylation of 8-aminoquinolines using Rh(III) catalysis. The reaction exhibits high functional group tolerance and site selectivity, leading to the synthesis of pi-extended angular pyrroloquinolines with white light emission. The compounds also demonstrate excellent cell viability and in vivo cellular imaging, confirming their non-toxic nature.
Article
Chemistry, Analytical
Xiaodong Shi, Jiaoyang Li, Saptarshi Mukherjee, Srijan Datta, Vivek Rathod, Xinyu Wang, Wei Lu, Lalita Udpa, Yiming Deng
Summary: This article proposes a method for in situ, non-destructive root phenotyping using ultra-wideband microwave scanning. Through simulation and experiments, the method has been proven capable of accurately measuring and imaging the size and number of roots.
Article
Chemistry, Physical
Laxmikanta Khamari, Saptarshi Mukherjee
Summary: This study used single-molecule FRET to investigate the conformational dynamics of c-MYC promoter-based i-motif structures in confined environments. The research found that the folding of these motifs is not a direct transition from random coil to i-motif conformation, but occurs through a partially folded intermediate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Ushasi Pramanik, Atanu Nandy, Laxmikanta Khamari, Saptarshi Mukherjee
Summary: Intrinsically disordered proteins (IDPs) possess unique dynamic characteristics that are difficult to study using traditional methods. Single-molecule measurements provide a better understanding of the conformational transitions of IDPs. These approaches are important for revealing the structural transitions of IDPs and future research directions.
Article
Chemistry, Organic
Tapasi Chand, Laxmikanta Khamari, Saptarshi Mukherjee, Manmohan Kapur
Summary: This study reports the direct formation of a C-N bond at the ortho-position of naphthalene monoimides (NMI) and perylenemonoimides (PMI) using dioxazolones as the amide source. This method allows direct access to ortho-amino NMI and PMI through an amidation and deprotection sequence. The incorporation of pivalamide groups at the ortho-position of NMI and PMI improves the quantum yield and fluorescence lifetime.
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
