Article
Chemistry, Physical
Camilla M. Kjeldbjerg, John F. Brady
Summary: Passive Brownian particles distribute evenly between porous medium and fluid reservoir, while active particles tend to accumulate near boundaries and preferentially partition into the porous medium. The study explores the behavior of active swimmers partitioning into a porous medium from a bulk fluid reservoir, showing oscillatory behavior at short times and steady state concentration partitioning at longer times.
Article
Engineering, Chemical
Rui Cui, Shanlong Li, Chunyang Yu, Yuling Wang, Yongfeng Zhou
Summary: This study used molecular dynamics simulations to investigate the effect of water content and equivalent weight on the diffusion of nitrogen molecules in PFSA hydrated membranes, revealing different behaviors of nitrogen molecules under different conditions, providing a fundamental understanding of nitrogen transport in PFSA hydrated membranes.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Chemistry, Physical
Abdul Waheed, Umair Baig, Ismail Abdulazeez, Shadi W. Hasan, Isam H. Aljundi
Summary: This study investigates the impact of the alkyl side chain length of diamine monomers on the desalination performance of thin film composite (TFC) membranes. The TFC membrane with piperazine (PIP) diamine exhibits high salt rejection and strong hydrophilicity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biophysics
Liang Sun, Simin Wang, Fujia Tian, Haoqi Zhu, Liang Dai
Summary: The study reveals that melittin peptides can adopt T-and U-conformations in lipid bilayers, with T-pores having lower energy, larger pore diameter, and higher permeability compared to U-pores. However, T-pores occur less frequently in simulations due to their slower formation kinetics. Both types of pores are stable and permeable, with potential for enhancing antibacterial ability through optimization.
BIOPHYSICAL JOURNAL
(2022)
Article
Chemistry, Physical
Soohyung Park, Ilya Levental, Richard W. Pastor, Wonpil Im
Summary: The affinity of TM proteins for ordered membrane phases is influenced by lipidation, TM length, and lipid accessible surface area. In this study, the raft affinities of a TM domain and its depalmitoylated variant were assessed using free energy simulations. The results showed that both peptides preferentially partition into the liquid disordered phase and the detailed substructure of the liquid ordered phase modulates peptide partitioning.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Geochemistry & Geophysics
Juhyeok Kim, Kideok D. Kwon
Summary: This study investigates the composition and structure of todorokite using molecular dynamics simulations, revealing disorder in the metal cation and water structures within the tunnels. The findings also demonstrate the influence of water content and sediment pore-fluid chemistry on the cation species in the tunnels of todorokite.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
Article
Nanoscience & Nanotechnology
Ionela-Daniela Carja, Sergio Rodrigues Tavares, Osama Shekhah, Aydin Ozcan, Rocio Semino, Vinayak S. Kale, Mohamed Eddaoudi, Guillaume Maurin
Summary: By functionalizing the polymer, the adhesion between MOFs and polymers can be enhanced, improving the quality and performance of mixed-matrix membranes.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Engineering, Chemical
Barathan Rajendran, Ian Keen Koo, Xin Wang, Xiao Chen, K. B. Goh
Summary: This study investigates the effect of mechanical forces on molecule transport through polymeric membranes in 1:1 salt solutions, considering the molecular information of the cosolutes. The research demonstrates the influence of strain-dependent cosolute partitioning on the interaction between the membrane and the bulk solution, emphasizing the role of dielectric repulsion in modulating the partitioning of multivalent cosolutes. By considering the mechanical stress and cosolute-membrane interaction, the analytical expression developed provides a molecular-level understanding of the transport behavior of cosolutes under mechanical stress.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Chemistry, Physical
Eduardo R. Almeida, Helio F. Dos Santos, Priscila V. S. Z. Capriles
Summary: The study describes the interactions between cisplatin@oxidized carbon nanohorns and cancer cell membranes, showing a multistep process including approach, landing, insertion, and penetration. The stability of the inclusion complex and the role of van der Waals contribution were highlighted. Encapsulating cisplatin into oxidized carbon nanohorns could potentially lead to less aggressive formulations for breast cancer treatment.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Mitra Lal, Ellen Wachtel, Mordechai Sheves, Guy Patchornik
Summary: This study demonstrates the use of physical chemistry to direct protein binding to non-ionic detergent micelles, allowing for controlled aggregation and deaggregation of micelles, providing greater flexibility in membrane protein purification and crystallization processes.
Article
Biochemical Research Methods
Marine Tournois, Stephane Mathe, Isabelle Andre, Maria A. Fernandez
Summary: The study investigated the influence of protein charge distribution on adsorption capacity using all-atom Molecular Dynamics simulations. The results showed that charge distribution is relevant for understanding specific phenomena, such as multilayer adsorption. MD simulations were found to be an interesting way to visualize and highlight these behaviors.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Chemistry, Applied
Bihong Li, Pan Huang, Piao Cao, Weiqun Gao, Weizhong Zheng, Cheng Lian, Weizhen Sun, Ling Zhao
Summary: This study investigates the adsorption and diffusion behaviors of C4 reactants on zeolites with different topologies, revealing that the surface area, largest cavity diameter, and pore limiting diameter are crucial structural parameters determining the adsorption and diffusion of C4 reactants. Additionally, the dimensions of zeolitic channels also influence the selectivity of isobutane to butene and the diffusion of C4 reactants.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Review
Chemistry, Physical
Peng Zhou, Chengqian Yuan, Xuehai Yan
Summary: Self-assembled peptide hydrogel is a promising biomaterial that exhibits unique properties in molecular design, hydrogel structure, and control strategies. Computational methods have played an important role in understanding the self-assembly process and morphologies of peptide hydrogels.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2022)
Article
Chemistry, Applied
Piotr Cyganowski, Joanna Wolska
Summary: This study presents a new approach for synthesizing aromatic amines using nitroaromatic compounds (NARs) in contaminated wastewaters. The researchers developed anion exchange membranes with gold nanoparticles (AuNPs) to simultaneously reduce and separate the NARs. The nanocomposite membranes formed using tetrahydrofuran (THF) showed better performance in the reduction and separation process.
REACTIVE & FUNCTIONAL POLYMERS
(2022)
Article
Nanoscience & Nanotechnology
Sena Aydin, Cigdem Altintas, Seda Keskin
Summary: This study focuses on the performance of experimentally synthesized covalent organic frameworks (COFs) and hypothetical COFs as membrane materials for gas separation. By calculating the gas permeability and selectivity of COFs, it was found that many COF membranes have exceeded the upper limit of polymeric membranes. This study also proposes an efficient method for selecting the best hypothetical COFs and investigates mixed matrix membranes composed of COFs and polymers. The results show that the performance of many polymers can surpass the upper limit when COFs are used as fillers.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Environmental Sciences
John W. Nichols, Alex D. Hoffman, Joe A. Swintek, Steven T. J. Droge, Patrick N. Fitzsimmons
Summary: Adding PMSF to the trout S9 reaction mixture can significantly improve the clearance rate of phenanthrene and increase the working lifetime of the preparation by 6-fold. This approach may lead to substantially improved detection of low in vitro clearance rates in chemical bioaccumulation assessments for fish.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2021)
Article
Engineering, Environmental
Maria Sapounidou, David J. Ebbrell, Mark A. Bonnell, Bruno Campos, James W. Firman, Steve Gutsell, Geoff Hodges, Jayne Roberts, Mark T. D. Cronin
Summary: This study developed a new classification scheme to group chemicals based on their toxicological mechanisms, with detailed categorization into three broad domains representing non-specific toxicity, reactive mechanisms, and specific mechanisms. The novelty of this approach lies in its reference to taxonomic diversity, transparency, quality of supporting evidence on molecular initiating events, and its ease of updating.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Environmental Sciences
Carlie A. LaLone, Niladri Basu, Patience Browne, Stephen W. Edwards, Michelle Embry, Fiona Sewell, Geoff Hodges
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2021)
Article
Engineering, Environmental
Anton Ribbenstedt, James M. Armitage, Felix Gunther, Jon A. Arnot, Steven T. J. Droge, Michael S. McLachlan
Summary: This study measured the bioconcentration factors (BCFs) of 10 anionic surfactants with different alkyl chain lengths and polar head groups in rainbow trout. The results showed that biotransformation was the dominant elimination mechanism, and there was a strong positive correlation between the BCF and the membrane lipid-water distribution ratio. The dataset is important for evaluating computational and experimental methods for assessing bioaccumulation.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Engineering, Environmental
Gabriel Sigmund, Hans Peter H. Arp, Benedikt M. Aumeier, Thomas D. Bucheli, Benny Chefetz, Wei Chen, Steven T. J. Droge, Satoshi Endo, Beate I. Escher, Sarah E. Hale, Thilo Hofmann, Joseph Pignatello, Thorsten Reemtsma, Torsten C. Schmidt, Carina D. Schonsee, Martin Scheringer
Summary: Permanently charged and ionizable organic compounds (IOC) are a diverse group of contaminants. Existing models for neutral compounds are inadequate for describing the sorption and mobility of IOC. Better models and monitoring data are needed to assess the mobility of IOC and guide further research.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Correction
Engineering, Environmental
Gabriel Sigmund, Hans Peter H. Arp, Benedikt M. Aumeier, Thomas D. Bucheli, Benny Chefetz, Wei Chen, Steven T. J. Droge, Satoshi Endo, Beate I. Escher, Sarah E. Hale, Thilo Hofmann, Joseph Pignatello, Thorsten Reemtsma, Torsten C. Schmidt, Carina D. Schonsee, Martin Scheringer
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Medicine, Legal
Mark T. D. Cronin, Franklin J. Bauer, Mark Bonnell, Bruno Campos, David J. Ebbrell, James W. Firman, Steve Gutsell, Geoff Hodges, Grace Patlewicz, Maria Sapounidou, Nicoleta Spinu, Paul C. Thomas, Andrew P. Worth
Summary: Structure-activity relationships (SARs) are important in in silico toxicology, and this study proposes twelve criteria to assess the confidence associated with structural alerts. The criteria include purpose, chemistry, toxicology, mechanism, performance, and coverage. The evaluation scheme can be applied to various industrial and regulatory applications.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2022)
Article
Environmental Sciences
Erica K. Brockmeier, Danilo Basili, John Herbert, Cecilie Rendal, Leigh Boakes, Arturas Grauslys, Nadine S. Taylor, Emma Butler Danby, Steve Gutsell, Rakesh Kanda, Mark Cronin, Jeff Barclay, Philipp Antczak, Mark R. Viant, Geoff Hodges, Francesco Falciani
Summary: With the increasing number of man-made chemicals released in the environment, it is crucial to assess their potential effects on environmental safety and human health. Current regulatory frameworks rely on a combination of hazard and risk-based approaches, but the large number of chemicals and the need to assess them without animal testing poses challenges. This study investigates the use of functional genomics to identify molecular mechanisms underlying the effects of narcotics and other toxicants, using C. elegans and a fish cell line. The findings suggest that this approach can be valuable in developing mechanistically relevant biomarkers and reducing the need for animal testing or cross-species comparisons.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Engineering, Environmental
James W. Firman, David J. Ebbrell, Franklin J. Bauer, Maria Sapounidou, Geoff Hodges, Bruno Campos, Jayne Roberts, Steve Gutsell, Paul C. Thomas, Mark Bonnell, Mark T. D. Cronin
Summary: The performance of chemical safety assessment in environmental toxicology is often hindered by a lack of experimental data. A new system developed by Sapounidou aims to classify substances based on molecular initiating events. The primary goal of this study was to create a computational workflow and evaluate its coverage of chemical space.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Environmental Sciences
N. Wieringa, S. T. J. Droge, A. M. Bakker, R. A. Melkert, B. J. Prast, P. F. M. Verdonschot, M. H. S. Kraak
Summary: Given the limited availability of standard benthic test species for sediment quality assessments, our study aimed to utilize multiple test species with different sensitivity categories. We exposed three macroinvertebrate species to sediments from various contamination sources and assessed their performance using intact sediment cores. The results showed that agricultural sediment caused insect mortality, agricultural and urban sediment caused isopod growth reduction, and urban and Wastewater Treatment Plant sediment affected chironomid emergence time. We concluded that including non-standard species can enhance the accuracy of risk assessments for contaminated sediments.
BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY
(2023)
Article
Chemistry, Analytical
Thomas D. Potter, Nicola Haywood, Alexandre Teixeira, Geoff Hodges, Elin L. Barrett, Mark A. Miller
Summary: Membrane-water partitioning, an important property for assessing bioaccumulation and environmental impact, is studied by comparing computational predictions with experimental measurements. A methodology for producing coarse-grained models using the Martini 3 force field is presented for high-throughput screening. The effect of adding cholesterol to POPC membranes on partitioning is found to be minimal.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Chemistry, Analytical
Steven T. J. Droge, Geoff Hodges, Mark Bonnell, Steve Gutsell, Jayne Roberts, Alexandre Teixeira, Elin L. L. Barrett
Summary: This study uses the phospholipid membrane-water distribution ratio (D-MLW) to differentiate between baseline narcosis and specific mode of action (MoA) in chemicals, and assesses the acute toxicity endpoints of different sets of chemicals. The results show that D-MLW can effectively evaluate the acute toxic effect pathways of chemicals.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Chemistry, Analytical
Steven T. J. Droge, Peter Scherpenisse, Jon A. Arnot, James M. Armitage, Michael S. McLachlan, Peter C. von der Ohe, Geoff Hodges
Summary: Fish bioconcentration factors (BCFs) are commonly used in chemical hazard and risk assessment. For neutral organic chemicals BCFs are positively correlated with the octanol-water partition ratio (K-OW), but K-OW is not a reliable parameter for surfactants. Membrane lipid-water distribution ratios (D-MLW) can be accurately measured for all kinds of surfactants, and are found to be significantly higher for ionic surfactants compared to neutral storage lipid. Non-ionic alcohol ethoxylate surfactants show equal affinity for both lipid types. Calculating a baseline screening BCF value for surfactants depends on multiplying D-MLW by either the phospholipid fraction or total lipid fraction in tissue, depending on the type of surfactant. Further studies are needed to refine BCF estimates for different surfactant types, particularly in relation to biotransformation rates.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2021)