Article
Chemistry, Multidisciplinary
Bruce A. Kowert
Summary: Capillary flow techniques were used to determine the translational diffusion constant of squalene in various alkanes and cyclohexanes, showing significant variation. The modified Stokes-Einstein equation yielded an average absolute percentage difference of 7.72% between experimental and calculated values.
Article
Chemistry, Physical
Lorenzo Lombardi, Soledad Roig-Sanchez, Amar Bapat, John M. Frostad
Summary: This study investigates the influence of solvent evaporation and film viscosification on the stability of interfaces using interferometric measurements. The findings are supported by comparisons with bulk foam measurements, revealing a strong correlation between the two systems.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Ryan Schmidt, Matthew G. Logan, Sarah Patty, Jack L. Ferracane, Carmem S. Pfeifer, Alexander J. Kendall
Summary: A careful analysis of the behavior of two thiol quantification chromophores (Ellman's reagent and Aldrithiol-4) in nonaqueous solvents is presented, showing a wide range of kinetic profiles and response factors and a large variance for nonaqueous systems. Several robust benchtop and room-temperature methods using different organic solvents are reported and compared to aqueous conditions. The validation of analytical analyses in nonaqueous systems and the quantification of cysteine content in ovalbumin are also presented. This work serves as a treatise on the utilization of thiol-disulfide exchange chromophores under nonaqueous conditions for thiol quantification.
Article
Engineering, Chemical
Joseph Heng, Ziyang Zhang, Emily Proctor, Maksim Tyufekchiev, N. Aaron Deskins, Michael T. Timko
Summary: This study measured the solubility of cellobiose in various organic liquids and water, and analyzed three models to understand factors affecting solubility. The LFER model and modified UNIFAC framework showed promising results in predicting solubility, providing guidance for future research on the use of nonaqueous solvents for biomass conversion.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Engineering, Chemical
Song Zhu, Baoshuang Du, Dejian Huang, Yongmei Xia, Shangwei Chen, Yue Li
Summary: This study aimed to improve the liposolubility of dihydromyricetin (DHM) through enzymatic acylation, resulting in increased antioxidant activities for DHM derivatives with different substituted carbon chain lengths.
Article
Polymer Science
Hong-Ge Tan, Li-De Guo, Han-Yang Qian, Li-Xiang Liu, Qing-Hai Hao, Bing Miao
Summary: In this study, the ion specificity represented by the size effect of multivalent counterions on the structures and functionalities of polyelectrolyte brushes was systematically investigated using molecular dynamics simulations. The results demonstrated strong counterion-size-specific effects on brush morphologies and heights, beyond the traditional bridging effect of multivalent counterions. The effects of grafting density and chain polydispersity were also considered. These ion-specific behaviors were attributed to the competition between electrostatic correlation effect and excluded volume effect between counterions.
Article
Chemistry, Analytical
Masaki Komiya, Tetsuo Okada
Summary: In this study, an efficient solvent-switching preconcentration method was proposed for the determination of halide impurities in ionic liquids using ion chromatography. The method overcomes the challenges posed by ion-exchange selectivity in aqueous media and maintains high sensitivity for the analysis of halide impurities.
ANALYTICA CHIMICA ACTA
(2022)
Article
Multidisciplinary Sciences
Phattaraporn Morris, Ribia Garcia-Arrazola, Leonardo Rios-Solis, Paul A. Dalby
Summary: The study characterized the response of transketolase to various polar organic co-solvents and found that enzyme deactivation was mainly due to solvent-induced local unfolding. It was observed that the stability of the enzyme to local unfolding, rather than global conformational stability, played a key role in solvent tolerance. Future engineering efforts to enhance enzyme tolerance to co-solvents should focus on increasing stability to local unfolding, particularly in the cofactor-binding loops.
SCIENTIFIC REPORTS
(2021)
Article
Multidisciplinary Sciences
Sung Eun Jerng, Betar M. Gallant
Summary: CO2 capture and electrochemical conversion, when integrated, can benefit from a better understanding of the basic science, leading to improved design and assessment.
Article
Chemistry, Multidisciplinary
Xiaowei Li, Milad Zangiabadi, Yan Zhao
Summary: This article introduces a synthetic glucosidase prepared through molecular imprinting and post-functionalization of cross-linked surfactant micelles, which shows excellent performance in hydrolyzing cellobiose and cellulose under various conditions. The catalyst is stable even at high temperatures and can hydrolyze cellulose several times faster than commercial cellulases in certain solvent mixtures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Dario Vassetti, Ismail Can Oguz, Frederic Labat
Summary: The extension of the generalized finite-difference Poisson-Boltzmann (FDPB) continuum solvation model to nonaqueous solvents is presented, with a focus on the implementation and reparametrization of the cavitation, dispersion, and structural (CDS) effects nonelectrostatic model in CRYSTAL. The reparametrized FDPB approach shows good agreement with experimental data on free energies of solvation for neutral systems, while improvements were made for ionic species by adding a corrective term based on the solvent's acidity. Overall, the results demonstrate the broad applicability of the generalized FDPB continuum solvation model to a variety of solutes in different solvents.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Forestry
Shogo Taira, Yuriko Usukura, Mitsukuni Nishida, Kengo Shigetomi, Yasumitsu Uraki
Summary: The AL-PE gel swells in aqueous methanol, isopropanol, acetone, and tetrahydrofuran, with the order of swelling consistent with that of the am-AL-PE. T-2 measurements with H-1 NMR analysis in aqueous acetone show that gel swelling is closely related to an increasing T-2 of acetone bound to the gel network. The nature of the lignin moiety in the gel enables pH response and the amphipathic nature of the gel allows it to function as an absorbent for cationic surfactants.
Article
Polymer Science
Elizabeth M. Timmers, P. Michel Fransen, Jose Rodrigo Magana, Henk M. Janssen, Ilja K. Voets
Summary: The study synthesized two sequence-controlled polyurethane ionomers and compared their solution association in aqueous-organic mixtures. The two PUIs are highly similar in mass and overall composition but differ markedly in the sequence of building blocks.
Article
Energy & Fuels
Romina Zabaleta, Eliana Sanchez, Paula Fabani, German Mazza, Rosa Rodriguez
Summary: Soilless cultivation competes with open-field production. Biochar may be an alternative material to perlite due to its benefits for substrate health, water retention, carbon sequestration, and nutrient supply. This study evaluated the effects of almond shell biochar (ASB) on the physicochemical properties of perlite and arugula cultivation. Results showed that adding 10% of ASB and irrigating with water improved arugula plants, while compost tea had no influence. The proposed models demonstrated that agronomic variables depended on the percentage of biochar added and compost tea. The use of ASB improved soilless arugula cultivation and reduced environmental impact.
BIOMASS CONVERSION AND BIOREFINERY
(2023)
Article
Engineering, Chemical
Md Rashedul Islam, Sheik Tanveer, Chau-Chyun Chen
Summary: Hydrogel swelling is influenced by factors such as temperature, solvent composition, and hydrogel structure, with solvent-hydrogel interactions and expansion of elastic network being the driving forces. The study used a polymer Nonrandom Two-Liquid activity coefficient model and a semi-empirical expression for rubber elasticity to successfully describe the swelling and equilibrium phase compositions of hydrogels in various mixed solvents.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Biochemical Research Methods
Rayane Nunes Lima, Muhammad Faheem, Joao Alexandre Ribeiro Goncalves Barbosa, Marcelo Depolo Poleto, Hugo Verli, Fernando Lucas Melo, Renato Oliveira Resende
BMC BIOINFORMATICS
(2016)
Article
Cell Biology
Marcelo Sartori Grunwald, Rodrigo Ligabue-Braun, Cristiane Santos Souza, Luana Heimfarth, Hugo Verli, Daniel Pens Gelain, Jose Claudio Fonseca Moreira
CELL STRESS & CHAPERONES
(2017)
Article
Chemistry, Multidisciplinary
Flavio Figueira, Andreia S. F. Farinha, Paulino V. Muteto, Marcelo D. Poleto, Hugo Verli, M. Teresa S. R. Gomes, Augusto C. Tome, Jose A. S. Cavaleiro, Joao P. C. Tome
CHEMICAL COMMUNICATIONS
(2016)
Article
Pharmacology & Pharmacy
Roberta Campos Lino, Daiany Priscila Bueno da Silva, Iziara Ferreira Florentino, Dayane Moreira da Silva, Jose Luis Rodrigues Martins, Daniel da Costa Batista, Karla Carneiro de Siqueira Leite, Bianca Villavicencio, Gessica A. Vasconcelos, Andreia Luiza Pereira Silva, Renato Ivan de Avila, Hugo Verli, Marize Campos Valadares, Eric de Souza Gi, Boniek G. Vaz, Luciano M. Liao, Ricardo Menegatti, Elson Alves Costa
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2017)
Article
Biochemistry & Molecular Biology
Cibele Tesser da Costa, Conrado Pedebos, Hugo Verli, Arthur Germano Fett-Neto
Article
Biochemistry & Molecular Biology
Bruno Cesar Feltes, Conrado Pedebos, Diego Bonatto, Hugo Verli
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
(2018)
Article
Chemistry, Physical
Ardita Shkurti, Ioanna Danai Styliari, Vivek Balasubramanian, Iain Bethune, Conrado Pedebos, Shantenu Jha, Charles A. Laughton
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2019)
Article
Chemistry, Physical
Pablo R. Arantes, Marcelo D. Poleto, Elisa B. O. John, Conrado Pedebos, Bruno Grisci, Marcio Dorn, Hugo Verli
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Article
Biochemistry & Molecular Biology
Conrado Pedebos, Iain Peter Shand Smith, Alister Boags, Syma Khalid
Summary: This study used atomistic molecular dynamics simulations to investigate the behavior of the antibiotic polymyxin B1 in the crowded periplasm of Gram-negative bacteria. The simulations suggest that PMB1 may hitchhike within the periplasm by binding to lipoprotein carriers, forming interactions with various components and potentially interfering with the conformational dynamics of native proteins. These findings have important implications for understanding the mechanism of action of PMB1 and other antibiotics that rely on diffusion in crossing the periplasm.
Article
Chemistry, Multidisciplinary
Ederson Sales Moreira Pinto, Bruno Cesar Feltes, Conrado Pedebos, Marcio Dorn
Summary: Bioremediation is highlighted as a cost-effective and eco-friendly alternative to reverse the damage caused by oil pollution, but more efforts are needed to design enzymes for the process.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
News Item
Microbiology
Conrado Pedebos, Syma Khalid
Summary: This article discusses a few recent molecular simulation studies that have made substantial contributions to our understanding of the spike protein of SARS-CoV-2.
NATURE REVIEWS MICROBIOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Lorena Zuzic, Firdaus Samsudin, Aishwary T. Shivgan, Palur V. Raghuvamsi, Jan K. Marzinek, Alister Boags, Conrado Pedebos, Nikhil K. Tulsian, Jim Warwicker, Paul MacAry, Max Crispin, Syma Khalid, Ganesh S. Anand, Peter J. Bond
Summary: The COVID-19 pandemic has accelerated the development of vaccines and drugs. Researchers have used simulations and experiments to identify a potential druggable pocket in the SARS-CoV-2 spike glycoprotein and emphasized the importance of pocket dynamics. This pocket is associated with mutations found in concerning SARS-CoV-2 variants.
Article
Multidisciplinary Sciences
Melissa N. Webby, Abraham O. Oluwole, Conrado Pedebos, Patrick G. Inns, Anna Olerinyova, Dheeraj Prakaash, Nicholas G. Housden, Georgina Benn, Dawei Sun, Bart W. Hoogenboom, Philipp Kukura, Shabaz Mohammed, Carol V. Robinson, Syma Khalid, Colin Kleanthous
Summary: This study reveals that OMP-lipid-OMP complexes are the basic units of supramolecular OMP assembly, which extend across the entire cell surface and couple the multifunctionality, stability, and impermeability of the outer membrane.
Article
Biochemical Research Methods
Rodrigo Ligabue-Braun, Bruno Borguesan, Hugo Verli, Mathias J. Krause, Marcio Dorn
JOURNAL OF COMPUTATIONAL BIOLOGY
(2018)
