Article
Multidisciplinary Sciences
Dan Shan, Yin-Ying Wang, Yuan Chang, Hao Cui, Menghao Tao, Yixuan Sheng, Hongen Kang, Peilin Jia, Jiangping Song
Summary: Ischemia reperfusion injury (IRI) is a significant cause of acute kidney injury (AKI), especially in surgical procedures. Through single-cell RNA sequencing (scRNA-seq), it was found that Slc5a2(hi) proximal tubular cells were susceptible to AKI and expressed high levels of the neutral amino acid transporter gene Slc6a19, which decreased significantly over time. Metabolomic analysis revealed a drop in the level of neutral amino acid isoleucine in AKI mouse plasma, which was also verified in patients with cardiac surgery-associated acute kidney injury (CSA-AKI). These findings contribute to the understanding of the dynamic process of AKI and suggest a potential biomarker for CSA-AKI.
Article
Soil Science
Alejandro Romero-Ruiz, Ross Monaghan, Alice Milne, Kevin Coleman, Laura Cardenas, Carmen Segura, Andrew P. Whitmore
Summary: Soil compaction caused by livestock treading and heavy machinery is a significant environmental hazard that negatively impacts soil ecosystem and economic services. However, there is limited quantitative understanding of the extent and effects of soil compaction. To address this, we developed a modelling framework to simulate soil compaction caused by grazing animals.
Article
Biochemistry & Molecular Biology
Shiyao Chen, Zirui Zhang, Yijing Zhang, Taeyoung Choi, Yaxue Zhao
Summary: This study found that two mutations in RhoA, G14V and Q63L, lead to changes in the conformational dynamics of RhoA, shifting it from an inactive state to an active state. These structural and dynamic differences help us understand the activation mechanism of RhoA and can be utilized in the development of therapies for related diseases.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemical Research Methods
Anna Marabotti, Eugenio Del Prete, Bernardina Scafuri, Angelo Facchiano
Summary: Despite advancements in predicting the thermodynamic stability of proteins using Web tools, issues such as bias towards destabilizing mutations and unreliable results persist. To enhance predictive reliability, utilizing multiple predictors and combining their outcomes into a consensus is recommended.
BMC BIOINFORMATICS
(2021)
Article
Polymer Science
Natalia Lukasheva, Dmitry Tolmachev, Hector Martinez-Seara, Mikko Karttunen
Summary: Electrostatic interactions play a crucial role in the behavior of polyelectrolyte molecules. This study investigated the behavior of anionic polyelectrolytes in water solutions using molecular dynamics simulations. Comparisons were made between different force fields, and the limitations and strengths of these force fields were determined based on experimental data. The results showed that the size and dynamics of the molecules depend on the models for the counterions, and the local structures and dynamics are sensitive to dihedral angle parameterization. Recommendations were made based on the findings.
Article
Physics, Multidisciplinary
Jingjing Xue, Xinpeng Li, Rongri Tan, Wenjun Zong
Summary: The study demonstrates that bivalent metal ions have a significant impact on the stability of A-DNA structure in high concentration environment, enhancing its stability; different metal ions have varying effects on the stability of A-DNA structure.
Article
Food Science & Technology
Ingrid Contardo, Fanny Guzman, Javier Enrione
Summary: This study investigated the impact of simulated salivary alterations on the conformational properties and secondary structure of chickpea protein isolate (CPI) in elderly and adult subjects. The results showed that the ordered secondary protein structure was significantly affected in the elderly population, with a decrease in alpha-helix and an increase in unordered random coil state. These findings could be attributed to an increase in electrolytes in the salivary composition. The study provides meaningful insights into understanding how alterations in the elderly oral system affect protein conformation and may contribute to improving the understanding of plant-based protein digestibility.
Article
Materials Science, Ceramics
Yafei Liu, Zhilong Fu, Xingyu Chen, Yaxin Wei, Bo Zhang, Aimin Chang
Summary: Rare-earth ions doped Ca0.9R0.1CeNbMoO8 ceramics exhibit the scheelite structure, with lattice distortion and bond interaction increasing with the radius of rare-earth ions, leading to a decrease in grain size consistency. The ceramics show NTC thermistor characteristics in the temperature range of 473 K-1273 K, with activation energy decreasing with the increase of rare-earth ions radius.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Veronica Macaluso, Giacomo Salvadori, Lorenzo Cupellini, Benedetta Mennucci
Summary: Phytochromes, red-light sensing proteins with important light-regulatory roles, undergo large structural relaxation in solution compared to crystal structure, revealing new insights into the activation pathway.
Review
Physics, Fluids & Plasmas
Ida Friis, Alexey V. Verkhovtsev, Ilia A. Solov'yov, Andrey Solov'yov
Summary: Research has shown that under high linear energy transfer (LET), ion-induced shock waves causing thermomechanical stress in DNA molecules become the dominant mechanism of complex DNA damage. Studies using a phenomenon-based multiscale approach (MSA) in physics have revealed nanoscale shock waves generated by ions in biological media.
Article
Environmental Sciences
Sara Sirviente, Jairo Sanchez-Rodriguez, Juan Jesus Gomiz-Pascual, Marina Bolado-Penagos, Ana Sierra, Teodora Ortega, Oscar Alvarez, Jesus Forja, Miguel Bruno
Summary: This study analyzes the impacts of changes in bottom depth on tidal dynamics in the Guadalquivir Estuary. A realistic non-linear 1D numerical model is used to investigate the effects of changes in both breadth and bottom depth. The findings show that the M2 tidal wave is significantly amplified towards the upper region of the Estuary due to gradual deepening caused by multiple dredging operations. The Estuary exhibits a strong tendency towards resonance, which is further enhanced by its deepening, resulting in reduced bottom friction and a smaller decrease in tidal wave amplitude as it propagates through the Estuary. The alterations in depth, particularly in breadth, along the Estuary play a crucial role in determining the magnitude of the resonant response of the M2 tidal wave.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Energy & Fuels
Zhongjin He, Fengyi Mi, Fulong Ning, Guosheng Jiang
Summary: Molecular dynamics simulations explore the kinetic effect of seawater ions and their coupling with the clay surface effect on CH4 hydrate formation. The results reveal that hydrate formation in saline water is affected by the complex interaction between seawater ions and kaolinite surfaces. Interestingly, more hydrate solids are formed in the hydrophobic nanopore compared to the hydrophilic nanopore.
Article
Mathematics, Applied
Ikaro Daniel de Carvalho Barreto, Tatijana Stosic, Romulo Simoes Cezar Menezes, Antonio Samuel Alves da Silva, Osvaldo A. Rosso, Borko Stosic
Summary: This study investigated the impact of the construction of cascade dams and reservoirs on the predictability and complexity of the Sao Francisco River's streamflow in Brazil. The research found that the reservoirs' operations made the streamflow series less predictable. Weighted CECP provided finer details in the predictability of streamflow due to the inclusion of amplitude information. The study also revealed the influence of the Paulo Alfonso complex and identified a streamflow alteration unrelated to the dams' construction.
Article
Biochemistry & Molecular Biology
Yanqiu Ma, Anshan Shan, Yujie Chi
Summary: The study investigated the rheological and gel properties of dry heated egg white proteins (DEWP) and found that moderate dry heating improved gel performance and desired sensorial attributes. DEWP underwent linear aggregation and decreased denaturation temperature and enthalpy of denaturation. Cross-linking reactions on the protein surface resulted in a nonpolar microenvironment of hydrophobic groups, which enhanced gel properties. Specific outcomes included increased G'max, Gmax, k'/k values in DEWP dispersions, gel hardness and gumminess of DEWP gels, and decreased gelation temperature of DEWP dispersions. Notably, DEWP gels also had better digestibility. These results provide a theoretical basis for quality control and sensory evaluation of DEWP in the food industry.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Multidisciplinary
Ali Behjatian, Rowan Walker-Gibbons, Alexander A. Schekochihin, Madhavi Krishnan
Summary: This research investigates the long-standing issue of like-charge attraction in aqueous electrolyte, where similarly charged spheres display a minimum in their interaction potential; a proposed interfacial mechanism involving the molecular nature of the solvent explains this anomalous phenomenon; the minimum in the pair potential arises from the competition between repulsive electrostatic and solvation-induced attractive contributions.
Article
Chemistry, Physical
Rupesh Agarwal, Micholas Dean Smith, Jeremy C. Smith
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Chemistry, Physical
Laura Zanetti-Polzi, Micholas Dean Smith, Chris Chipot, James C. Gumbart, Diane L. Lynch, Anna Pavlova, Jeremy C. Smith, Isabella Daidone
Summary: The catalytic reaction in the SARS-CoV-2 main protease is activated by a proton transfer, with inhibitors reducing the free energy cost to reach the charge-separated state of the active-site dyad. Specific water molecules play a crucial role in enhancing or reducing the thermodynamic feasibility of the proton transfer reaction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Editorial Material
Physics, Multidisciplinary
Jun Li, Xiaohu Hu, Thomas Neusius, Xiaolin Cheng, Micholas Dean Smith, Aljaz Godec, Liang Hong, Ralf Metzler, Jeremy C. Smith
Article
Chemistry, Multidisciplinary
Luoxi Tan, Micholas Dean Smith, Haden L. Scott, Ahmad Yahya, James G. Elkins, John Katsaras, Hugh M. O'Neill, Sai Venkatesh Pingali, Jeremy C. Smith, Brian H. Davison, Jonathan D. Nickels
Summary: Amphiphilic co-solvents have a significant impact on the structure and physical properties of lipid bilayers. However, the existing models struggle to interpret and model the mutual impact of co-solvent partitioning and induced structure changes in scattering data. To address this, researchers present a bilayer structure model and validate it using small-angle neutron scattering measurements and molecular dynamics simulations.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2022)
Article
Chemistry, Multidisciplinary
Luoxi Tan, Haden L. Scott, Micholas Dean Smith, Sai Venkatesh Pingali, Hugh M. O'Neill, Jennifer L. Morrell-Falvey, John Katsaras, Jeremy C. Smith, Brian H. Davison, James G. Elkins, Jonathan D. Nickels
Summary: Biofuels are crucial for sustainable energy and optimizing their production is a societal and economic imperative. Reducing the toxicity of co-solvents can improve the efficiency of biofuel production.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
Mood Mohan, Micholas Dean Smith, Omar Demerdash, Michelle K. Kidder, Jeremy C. Smith
Summary: Understanding the physical properties of ionic liquids is crucial for various industrial and research applications, but experimental screening can be challenging and expensive. Previous research has shown that combining quantum-mechanics-based property prediction tools with machine learning approaches can help screen and design ionic liquids with desired properties. However, the most appropriate machine learning approach is still unclear.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Virology
Mariah K. Taylor, Evan P. Williams, Yi Xue, Piroon Jenjaroenpun, Thidathip Wongsurawat, Amanda P. Smith, Amber M. Smith, Jyothi Parvathareddy, Ying Kong, Peter Vogel, Xueyuan Cao, Walter Reichard, Briana Spruill-Harrell, Amali E. Samarasinghe, Intawat Nookaew, Elizabeth A. Fitzpatrick, Micholas Dean Smith, Michelle Aranha, Jeremy C. Smith, Colleen B. Jonsson
Summary: The closely related clinical isolates of SARS-CoV-2 exhibit phenotypic divergence and induce different immune responses. One variant shows faster viral replication and lower mortality rate, with unique immune responses. Lung histopathology reveals distinct phenotypes among the isolates.
Article
Chemistry, Multidisciplinary
Mood Mohan, Micholas Dean Smith, Omar N. Demerdash, Blake A. Simmons, Seema Singh, Michelle K. Kidder, Jeremy C. Smith
Summary: Ionic liquids (ILs) have unique solvent properties, but it is unrealistic to experimentally determine their physicochemical properties. To address this issue, we developed machine learning models to predict the surface tension and speed of sound of ILs, which showed excellent agreement with experimental observations. This study paves the way for the development of machine learning models for predicting IL properties.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Cell & Tissue Engineering
Zhousheng Xiao, Li Cao, Micholas Dean Smith, Hanxuan Li, Wei Li, Jeremy C. Smith, Leigh Darryl Quarles
Summary: This study demonstrates the interaction between polycystin-1 and Wwtr1 in osteoblasts and their role in mechanosensing and bone formation. The loss of both proteins results in greater reductions in bone mass and impaired mechanical loading responses. The findings suggest that PC1 and Wwtr1 form an anabolic mechanotransduction signaling complex and could be a potential therapeutic target for osteoporosis.
Article
Chemistry, Multidisciplinary
Yun-Yan Wang, Yunxuan Wang, Luna Liang, Micholas Dean Smith, Xianzhi Meng, Yunqiao Pu, Mitra Mazarei, Rupesh Agarwal, Shalini J. Rukmani, Brian H. Davison, Arthur J. Ragauskas
Summary: Biomass-derived solvents have the potential to be a novel pathway in biorefining. This study investigates the impact of Cyrene pretreatment on switchgrass lignin. The results show that Cyrene can effectively solubilize lignin and the pretreatment efficacy can be optimized by adjusting the Cyrene concentration and pretreatment time.
Article
Chemistry, Multidisciplinary
Micholas Dean SMITH, Loukas PETRIDIS, James G. ELKINS, Jonathan D. NICKELS, John KATSARAS, Jeremy C. SMITH
Summary: Using lignocellulosic biomass for bioenergy and bioproducts can contribute to a clean, green economy, but challenges remain in making this industry economically viable, such as achieving high production rates and titers of target molecules through fermentation. Progress has been made in understanding the nanoscale effects of amphiphilic solvents relevant to biofuel production on microbial membranes.
REVUE ROUMAINE DE CHIMIE
(2021)
Meeting Abstract
Biophysics
Anna Pavlova, Diane L. Lynch, Micholas Dean Smith, Jeremy D. Smith, James C. Gumbart
BIOPHYSICAL JOURNAL
(2021)
Article
Computer Science, Interdisciplinary Applications
Josh Vincent Vermaas, Ada Sedova, Matthew B. Baker, Swen Boehm, Jeff Larkin, Jens Glaser, Micholas D. Smith, Oscar Hernandez, Jeremy C. Smith, David M. Rogers
Summary: The use of supercomputers and GPU acceleration technology can help researchers search potential drug chemical space faster, allowing for virtual screening in days to accelerate drug development for combating the COVID-19 pandemic.
COMPUTING IN SCIENCE & ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Anna Pavlova, Diane L. Lynch, Isabella Daidone, Laura Zanetti-Polzi, Micholas Dean Smith, Chris Chipot, Daniel W. Kneller, Andrey Kovalevsky, Leighton Coates, Andrei A. Golosov, Callum J. Dickson, Camilo Velez-Vega, Jose S. Duca, Josh V. Vermaas, Yui Tik Pang, Atanu Acharya, Jerry M. Parks, Jeremy C. Smith, James C. Gumbart
Summary: The main protease of SARS-CoV-2 is a promising target for antiviral therapeutics, crucial in the viral life cycle. The stability of its structure is highly sensitive to the protonation states of key residues, impacting drug design efforts.
Article
Nanoscience & Nanotechnology
Takat B. Rawal, Micholas D. Smith, Ali Ozcan, Jeremy C. Smith, Laurene Tetard, Swadeshmukul Santra, Loukas Petridis
ACS APPLIED NANO MATERIALS
(2020)