Article
Chemistry, Physical
Amal Zaher, Mohamed Taha, Rehab Khaled Mahmoud
Summary: The study examined the adsorption efficiency of Zn/Fe/La-layered double hydroxides in removing tetracycline from aqueous solutions. It found that the maximum removal rate was 80% and investigated the antibacterial activity of the material against fungi and bacteria strains.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Wen L. Chen, Robert C. Grabowski, Saurav Goel
Summary: Using molecular dynamics simulation, this study successfully simulated the free 1W-2W transition during clay hydration for the first time and identified the underlying mechanism as the detachment of cations from the clay surface and the formation of a shell of water molecules around the cation. The swelling dynamics of clay was found to be influenced by factors such as clay charge, clay mineralogy, and counterions, highlighting complex cation-clay interactions and cation hydration capacity.
Article
Crystallography
Karolina Nieckarz, Damian Nieckarz
Summary: In this study, the lattice Monte Carlo simulation technique was used to investigate the chemical information encoded in a family of positional isomers adsorbed on a metal surface. Depending on the intramolecular distribution of active centers, different two-dimensional patterns can be obtained through metal-directed self-assembly, which is crucial for the construction of stable and complex nanomaterials on surfaces.
Article
Chemistry, Physical
Ming Gao, Dadong Wen, Guoqin Cao, Yuwen Zhang, Yonghe Deng, Junhua Hu
Summary: This study investigates the diffusion and growth of adsorbed atoms on the surface of nanoparticles, using AgNi nanoparticles as an example, and reveals the physical causes of the growth results from the perspective of surface diffusion.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Applied
Qian Zhou, Xiao-Jie Wang, Jing Li, Yu-Ru Wu, Wei Wang, Zhen-Yu Yu, Ya-Qing Xiao, Ying-Nan Liu, Shi-Yi Li, Ming -Ming Zheng, Yi-Bin Zhou, Kang Liu
Summary: In this study, representative flavonoids with different position of phenolic hydroxyl groups, including chrysin (Chr), baicalein (Bai), apigenin (Api) and galangin (Gal), were used to construct a delivery system using edible dock protein (EDP) as a material. The self-assembly of flavonoids and EDP molecules was found to be driven by hydrogen bond, hydrophobic interaction and van der Waals force, which significantly enhanced the storage and digestion stability of flavonoid compounds. Api showed the highest loading capacity (6.74%) due to its active phenolic hydroxyl group in ring B. This study highlights the importance of the position of phenolic hydroxyl groups in regulating the self-assembly of flavonoids with protein molecules.
Article
Chemistry, Multidisciplinary
Joseph R. Maestas, Fuduo Ma, Ning Wu, David T. Wu
Summary: This study explores the mechanism of colloidal particles assembling into quasi-two-dimensional materials under externally applied electric fields. The research identifies previously unobserved structures and proposes a simple method to control the ratio of particles between different planes.
Article
Chemistry, Physical
Jakub Lisiecki, Pawel Szabelski
Summary: The study focused on the on-surface self-assembly of organometallic precursor architectures using tetrasubstituted naphthalene building blocks with different halogen atom distributions. The simulations explored the influence of intramolecular distribution of substituents on the morphology of resulting superstructures, demonstrating the possibility of directing self-assembly towards networks with controllable pore shape and size.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Biophysics
Govind Menon
Summary: An interplay between algorithmic and mechanistic viewpoints is crucial for quantifying rates of transition in developmental pathways. An ab initio method utilizing information theory and geometry is discussed to model conformational entropy of linkages, revealing connections between biological questions and mathematical foundations.
BIOPHYSICAL JOURNAL
(2021)
Article
Polymer Science
Filip Uhlik, Oleg V. Rud, Oleg V. Borisov, Ekaterina B. Zhulina
Summary: We present simulation results of swelling gels with comb-like or bottlebrush subchains and compare them to theory. The results confirm that the swelling coefficient of the gel increases with the polymerization degree of the main chains and exhibits a weak maximum or remains constant with the polymerization degree and grafting density of side chains. The bulk osmotic modulus shows a shallow minimum as the polymerization degree of the side chains increases, which is attributed to the overlap of side chains from different bottlebrush strands in the swollen gel.
Article
Chemistry, Multidisciplinary
Farzaneh Mohajerani, Evan Sayer, Christopher Neil, Koe Inlow, Michael F. Hagan
Summary: This article discusses the assembly process of protein shells around a complex, inspired by bacterial microcompartments. It predicts the relationships between shell size, amount of encapsulated cargo, and assembly pathways through interactions between scaffold proteins and cargo. The results have implications for synthetic biology efforts and shed light on how cells utilize self-assembly and liquid-liquid phase separation to organize their interiors.
Article
Chemistry, Multidisciplinary
Simon Aeschlimann, Lu Lyu, Sebastian Becker, Sina Mousavion, Thomas Speck, Hans-Joachim Elmers, Benjamin Stadtmueller, Martin Aeschlimann, Ralf Bechstein, Angelika Kuehnle
Summary: The text discusses phase transitions between different aggregate states, mentioning the example of inverse phase transitions. The authors demonstrate through experiments that molecules adsorbed on a surface undergo an inverse phase transition, attributed to the larger number of internal degrees of freedom in the ordered phase.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Computer Science, Interdisciplinary Applications
Robin Fingerhut, Gabriela Guevara-Carrion, Isabel Nitzke, Denis Saric, Joshua Marx, Kai Langenbach, Sergei Prokopev, David Celny, Martin Bernreuther, Simon Stephan, Maximilian Kohns, Hans Hasse, Jadran Vrabec
Summary: The new version 4.0 of the molecular simulation tool ms2 introduces two additional potential functions and enhances computational efficiency. It also provides new properties, functionalities, and features, such as thermodynamic factor, thermal diffusion coefficients, and non-Gaussian parameters, to improve the application-oriented thermodynamic properties and microscopic structure analysis.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Yogeshwar Prasad
Summary: In this study, we performed finite-temperature determinant quantum Monte Carlo simulation to investigate the attractive Hubbard model on a half-filled bilayer square lattice. We studied various single-particle properties and correlations and found the stable phase under specific interaction range. We also mapped out the phase diagram and observed the absence of competing charge density wave order in the bilayer model.
Article
Chemistry, Physical
M. Khnifira, S. El Hamidi, M. Sadiq, S. Simsek, S. Kaya, N. Barka, M. Abdennouri
Summary: Computational tools were used to study the adsorption behavior of cationic methylene blue on zeolite 4A, revealing that the protonated form of CMB is unstable and highly reactive.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Pengfei Tian, Adrien Lemaire, Fabien Senechal, Olivier Habrylo, Viviane Antonietti, Pascal Sonnet, Valerie Lefebvre, Frederikke Isa Marin, Robert B. Best, Jerome Pelloux, Davide Mercadante
Summary: Efficiently designing functional proteins with higher thermal stability is still challenging, especially for highly diverse sequence variants. However, optimizing sequence design based on evolutionary fitness can help improve protein stability. In this study, we used a generative evolution fitness model to design artificial sequences for a proteinaceous inhibitor of pectin methylesterase enzymes. The majority of the designs were functional, and some even showed improved thermal stability. This method has the potential to expand the sequence space of functional proteins with valuable traits for industrial applications and scientific research.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Cell Biology
Christine-Maria Horejs
EUROPEAN JOURNAL OF CELL BIOLOGY
(2016)
Article
Polymer Science
Alberto Moreno-Cencerrado, Jagoba Iturri, Dietmar Pum, Uwe B. Sleytr, Jose L. Toca-Herrera
Article
Biochemistry & Molecular Biology
Andreas Breitwieser, Jagoba Iturri, Jose-Luis Toca-Herrera, Uwe B. Sleytr, Dietmar Pum
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2017)
Article
Multidisciplinary Sciences
Christine-Maria Horejs, Jean-Philippe St-Pierre, Juha R. M. Ojala, Joseph A. M. Steele, Patricia Barros da Silva, Angela Rynne-Vidal, Stephanie A. Maynard, Catherine S. Hansel, Clara Rodriguez-Fernandez, Manuel M. Mazo, Amanda Y. F. You, Alex J. Wang, Thomas von Erlach, Karl Tryggvason, Manuel Lopez-Cabrera, Molly M. Stevens
NATURE COMMUNICATIONS
(2017)
Article
Nanoscience & Nanotechnology
Jagoba Iturri, Ana C. Vianna, Alberto Moreno-Cencerrado, Dietmar Pum, Uwe B. Sleytr, Jose Luis Toca-Herrera
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
(2017)
Article
Chemistry, Physical
Thomas C. von Erlach, Sergio Bertazzo, Michele A. Wozniak, Christine-Maria Horejs, Stephanie A. Maynard, Simon Attwood, Benjamin K. Robinson, Helene Autefage, Charalambos Kallepitis, Armando del Rio Hernandez, Christopher S. Chen, Silvia Goldoni, Molly M. Stevens
Article
Chemistry, Analytical
Nam Van Ho Phan, Hermann F. Sussitz, Eva Ladenhauf, Dietmar Pum, Peter A. Lieberzeit
Article
Dermatology
Lucia Terlecki-Zaniewicz, Vera Pils, Madhusudhan Reddy Bobbili, Ingo Laemmermann, Ida Perrotta, Tonja Grillenberger, Jennifer Schwestka, Katrin Weiss, Dietmar Pum, Elsa Arcalis, Simon Schwingenschuh, Thomas Birngruber, Marlene Brandstetter, Thomas Heuser, Markus Schosserer, Frederique Morizot, Michael Mildner, Eva Stoeger, Erwin Tschachler, Regina Weinmuellner, Florian Gruber, Johannes Grillari
JOURNAL OF INVESTIGATIVE DERMATOLOGY
(2019)
Article
Materials Science, Multidisciplinary
Andreas Breitwieser, Philipp Siedlaczek, Helga Lichtenegger, Uwe B. Sleytr, Dietmar Pum
Article
Engineering, Chemical
Gregor Tondl, Christoph Hammerl, Christoph Pfeifer, Dietmar Pum
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2020)
Article
Chemistry, Multidisciplinary
Andreas Breitwieser, Uwe B. Sleytr, Dietmar Pum
Summary: The S-layer proteins proved to be effective in non-covalent modification and dispersion of pristine MWNTs, showing potential in new materials development. SbpA was found to form caps at the ends ofMWNTs, and the reassembly experiments indicated different coating behaviors of the two proteins in the same solution.
Article
Crystallography
Rupert Tscheliessnig, Andreas Breitwieser, Uwe B. Sleytr, Dietmar Pum
Summary: Bacterial surface layers (S-layers) are commonly found in both bacteria and archaea, providing protective, adhesive, and filtration functions for cells. Studies on the structure, assembly and function of S-layer proteins have potential applications in nanobiotechnology, biomimetics, biomedicine, and molecular nanotechnology.
Review
Crystallography
Dietmar Pum, Andreas Breitwieser, Uwe B. Sleytr
Summary: S-layers are monomolecular lattices composed of a single protein or glycoprotein species, exhibiting different lattice symmetries with highly porous and uniform pores. Basic research on S-layers has paved the way for applications in biotechnology, synthetic biology, and biomimetics.
Article
Chemistry, Multidisciplinary
Theresa Lehner, Dietmar Pum, Judith M. Rollinger, Benjamin Kirchweger
Summary: This paper presents an image-processing workflow for segmenting and quantifying fluorescence of C. elegans using machine learning. The accuracy of segmentation was over 90% in external validation. Binarization with a global threshold allows robust and reproducible quantification of worm fluorescence.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Multidisciplinary
Kevin Pfeifer, Eva-Kathrin Ehmoser, Simon K-M R. Rittmann, Christa Schleper, Dietmar Pum, Uwe B. Sleytr, Bernhard Schuster
Summary: The outermost component of cell envelopes in most bacteria and almost all archaea is a protein lattice called Surface (S-) layer, which has a highly porous structure with regularly arranged pores in the nm-range. The S-layer fragments of a hyperthermophilic acidophilic archaeon SSO show high retention efficiency and reduced extraction costs, making them economically attractive.