Article
Chemistry, Physical
Marzieh Saeedimasine, Fredrik Grote, Alexander P. Lyubartsev
Summary: In this study, ab initio molecular dynamics simulations were used to investigate the structural details of ZnO surfaces in water and develop a classical force field for hydrated ZnO surfaces. The simulations showed that water dissociates near unmodified ZnO surfaces, forming hydroxyl groups and protonating surface oxygen atoms. The developed force field was validated and can be used for modeling ZnO in various fluid environments and in interaction with biomolecules.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Huong T. T. Ta, Hao V. Bui, Viet-Huong Nguyen, A. Kiet Tieu
Summary: DFT calculations were performed to understand the atomic mechanisms of SiO2 film growth from SiCl4 and H2O precursors on TiO2 surfaces. The results showed that surface hydroxylation facilitated the initial reaction and reduced the production of adsorbed atomic chlorine. Recombination of the HCl by-product with the surface may lead to the creation of atomic chlorine.
SURFACES AND INTERFACES
(2023)
Article
Multidisciplinary Sciences
Salih Durdu, Gizem Cihan, Emine Yalcin, Kultigin Cavusoglu, Atilgan Altinkok, Hasan Sagcan, Ilknur Yurtsever, Metin Usta
Summary: To improve the properties of commercial pure titanium for implant applications, Zn-deposited nanotube surfaces were fabricated using anodic oxidation and physical vapor deposition methods. The Zn-deposited surfaces showed hydrophobic character and higher corrosion current density compared to bare titanium surfaces. These surfaces exhibited improved cell viability, ALP activity, and antibacterial properties, with decreased hemolytic activity and protein adsorption. The Zn-deposited nanotube surfaces produced on commercial pure titanium have potential for orthopedic and dental implant applications.
SCIENTIFIC REPORTS
(2023)
Article
Biochemistry & Molecular Biology
Changzhen Xu, Yijing Xia, Lu Wang, Xiaoru Nan, Jiaxin Hou, Yanqin Guo, Kejing Meng, Jing Lian, Yufang Zhang, Feng Wu, Bin Zhao
Summary: Biochemical modification involving silk fibroin and its derivative peptides immobilized on a titanium implant surface enhances biological activity and promotes osteogenic differentiation of bone marrow stem cells. The addition of Cs prevents conformational transition of silk fibroin and accelerates apatite deposition. The bioactive composite coating enhances protein adsorption and cell proliferation on the implants.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Physical
Malgorzata Trzyna-Sowa, Nicolas Berchenko, Piotr Dziawa, Jozef Cebulski
Summary: The study utilized Time of Flight Secondary Ion Mass Spectrometry to analyze the molecular speciation of oxidized bismuth, lead, tin, and tellurium. It revealed that different oxidation states possess different chemical compositions of high-mass clusters, and semi-quantitative molecular speciation was performed using the Plog's model.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Amber N. Rose, Eshani Hettiarachchi, Vicki H. Grassian
Summary: Chemical contaminants and their interactions with geochemical interfaces play a significant role in water quality. This study investigates the interactions between monoethanolamine and titanium dioxide and iron oxide, revealing the influence of pH, concentration, and ionic strength on adsorption behavior. The results provide insights into the mechanisms of interaction between MEA and oxide surfaces at different pH values.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Krishan Kanhaiya, Hendrik Heinz
Summary: The interaction between gas molecules and metal/oxide surfaces is important in various applications. However, the dynamics of O2 at different timescales have not been well studied. In this research, we used molecular mechanics and molecular dynamics simulations to obtain accurate potential energy surfaces for the adsorption of O2 on different metal and oxide surfaces. This study provides insights into oxidation rates and parameters for oxide growth.
Article
Chemistry, Multidisciplinary
Lukas Hormann, Andreas Jeindl, Oliver T. Hofmann
Summary: Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. A study found that a change in interface structure can introduce a shift in function. Researchers achieved this by using tetrachloropyrazine on Pt(111), which created switchable interface structures with significantly different adsorption geometries. These structures facilitated different work function changes and coherent fractions, making them ideal for reading out the interface state. The possibility of reversible switching between different classes of structures was demonstrated, creating a dynamic interface for potential applications in organic electronics.
Article
Chemistry, Physical
Yingchao Liu, Yuqiong Li, Jianhua Chen
Summary: A model of molecule interaction between sulfide minerals and flotation reagents at the solid-liquid interface system was established based on density functional theory (DFT). The study found that the surfaces of pyrite and galena became hydrophobic after adsorption of xanthate molecules, and molecular dynamics simulation was used to explain the competitive adsorption behavior between water molecules and xanthate molecules. This study provides theoretical basis and guidance for understanding the interaction mechanism between flotation reagents and sulfide minerals at the solid-liquid interface system.
Article
Chemistry, Multidisciplinary
Chen Wang, Yajun Wang, Qijun Guo, Enrui Dai, Zhifeng Nie
Summary: Research on gas sensing materials for detecting or removing toxic phosgene (COCl2) is highly significant for environmental and biological protection. In this study, the adsorption performance of COCl2 on pristine phthalocyanine (Pc) and metal-decorated Pc monolayers (CuPc, GaPc, RuPc) was investigated using first-principles calculations. The results show that RuPc monolayer exhibits a high sensitivity and fast desorption speed to COCl2, making it a potential candidate for phosgene sensors.
Article
Chemistry, Inorganic & Nuclear
Christina D. M. Trang, Thomas Saal, Michael S. Inkpen
Summary: We have discovered a new terpyridine ligand with a methyldisulfide group that can be used to prepare metal bis(terpyidine) complexes suitable for functionalizing metal surfaces. These complexes are air-stable in solution for over 7 days, in contrast to their thiol-substituted analogues which decompose. We have also explored the electrochemical properties of these complexes and confirmed their ability to form stable self-assembled monolayers on gold.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
J. Arjan Berger, Pierre-Francois Loos, Pina Romaniello
Summary: This study demonstrates the advantages of using the COHSEX approach in calculating potential energy surfaces, showing smoother results compared to other methods. The use of self-consistent COHSEX QP energies and orbitals can lead to results independent of the starting point and improved equilibrium distances. The total energies may worsen with self-consistency, but the equilibrium distances are improved due to changes in screening within the Bethe-Salpeter equation.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
J. Barberi, L. Mandrile, L. Napione, A. M. Giovannozzi, A. M. Rossi, A. Vitale, S. Yamaguchi, S. Spriano
Summary: This study investigates the interaction between different surface properties and protein adsorption on titanium-based materials. The results show that surface roughness and topography play a major role in protein adsorption, while the effects of surface energy and wettability are overcome. The secondary structure and orientation of proteins are determined by the exposed hydroxyl groups and surface zeta potential.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Summary: N2O, a significant greenhouse gas, is studied for its intermolecular force fields in order to accurately model its behavior in the atmosphere. The N2O-N2O dimer is stabilized by a combination of van der Waals forces and dipole-dipole interactions, with an interaction energy of -5.09 kcal/mol. These findings contribute to improving our understanding of atmospheric chemistry, climate modeling, and interpretation of experimental data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Multidisciplinary Sciences
Elen Emad Youssef, Botros Y. Beshay, Kareem Tonbol, Sarah O. Makled
Summary: This research focuses on using eco-friendly Corallina officinalis as an adsorbent to remove harmful malachite green dye from industrial effluent. It is found that Corallina officinalis biomass has high adsorption efficiency, antimicrobial and antioxidant properties, promoting sustainable living.
SCIENTIFIC REPORTS
(2023)
Article
Mathematics, Applied
Thuong-Huyen Nguyen, Dinh Nho Hao, Peter Maass, Lucio Colombi Ciacchi
Article
Materials Science, Multidisciplinary
Berta Domenech, Alvin T. L. Tan, Hans Jelitto, Eduardo Zegarra Berodt, Malte Blankenburg, Oliver Focke, Jaclyn Cann, C. Cem Tasan, Lucio Colombi Ciacchi, Martin Mueller, Kaline P. Furlan, A. John Hart, Gerold A. Schneider
ADVANCED ENGINEERING MATERIALS
(2020)
Review
Engineering, Chemical
Stefan Christian Endres, Lucio Colombi Ciacchi, Lutz Maedler
Summary: The desire to optimize the production and performance of nanoparticle structured materials has driven the development of increasingly accurate and fundamental models, presenting challenging multiscale modeling problems. Particle assemblies at nanoscale form complex aggregates and agglomerates, requiring new contact models at the primary particle level. Ambient conditions such as humidity have a significant effect on the final structure of materials due to capillary and solvation forces.
JOURNAL OF AEROSOL SCIENCE
(2021)
Article
Chemistry, Physical
Monika Michaelis, Massimo Delle Piane, Dirk Rothenstein, Carole C. Perry, Lucio Colombi Ciacchi
Summary: In this study, four challenges hindering the understanding of ZnO/biomolecule interfaces at the atomic scale were overcome. The adsorption free energies predicted showed remarkable agreement with experimental measurements, revealing the mechanism of interactions between ZnO surface and amino acids.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi, Balint Aradi, Thomas Frauenheim, Susan Koeppen
Summary: The reactive interaction of water with rutile remains a challenge to atomistic modeling techniques, but can be partly described by density functional tight binding. However, improvements are needed to accurately predict the low dissociation propensity of H2O. A reliable description of water surface reactivity is crucial for understanding the nonstoichiometric reconstruction of the Ti-rich (001) facet.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Multidisciplinary Sciences
S. M. Ayala Mariscal, M. L. Pigazzini, Y. Richter, M. Ozel, I. L. Grothaus, J. Protze, K. Ziege, M. Kulke, M. ElBediwi, J. V. Vermaas, L. Colombi Ciacchi, S. Koppen, F. Liu, J. Kirstein
Summary: Huntington's disease is a neurodegenerative disorder caused by aggregation-prone mutant HTT protein. The trimeric chaperone complex formed by Hsc70, DNAJB1, and Apg2 can suppress and reverse the aggregation of HTTExon1Q(48) by binding to the HTT protein's poly-proline region through DNAJB1. The mutation of the conserved H244 in DNAJB1's HBM specifically affects the suppression and disaggregation of HTT fibrils, highlighting the importance of this interaction site for Huntington's disease.
NATURE COMMUNICATIONS
(2022)
Article
Biochemistry & Molecular Biology
Jana Rosenau, Isabell Louise Grothaus, Yikun Yang, Nilima Dinesh Kumar, Lucio Colombi Ciacchi, Sorge Kelm, Mario Waespy
Summary: This study reveals how N-glycans affect the enzymatic activity and structural stability of recombinant TS enzyme TconTS1 in Trypanosoma congolense. The removal of N-glycans decreases substrate affinity but has no impact on the conversion rate. Interactions between N-glycans and amino acids in the catalytic site may lead to conformational changes, enhancing substrate accessibility and enzyme-substrate complex stability.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2022)
Article
Chemistry, Medicinal
Isabell Louise Grothaus, Giovanni Bussi, Lucio Colombi Ciacchi
Summary: Despite their biological relevance, structure-property relationships in N-glycans are currently not well understood. In this study, a novel enhanced-sampling scheme was developed to explore the highly multidimensional compositional and conformational phase spaces of N-glycans. The results reveal the effect of chemical substitutions on the conformational ensemble of selected glycans and assess the structure-prediction capabilities of commonly used force fields.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Physical
Tobias Wollborn, Monika Michaelis, Lucio Colombi Ciacchi, Udo Fritsching
Summary: This study provides evidence that beta-lactoglobulin proteins undergo conformational changes during membrane emulsification processes. The shear stress applied during oil droplet fragmentation causes the protein to transition into a more stable, partially unfolded interfacial state.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Review
Biotechnology & Applied Microbiology
Peng He, Guozheng Yang, Danzhu Zhu, Hao Kong, Yendry Regina Corrales-Urena, Lucio Colombi Ciacchi, Gang Wei
Summary: This review presents recent advances in the biomolecule-mimetic synthesis of functional nanomaterials for photothermal therapy (PTT) and photodynamic therapy (PDT) of cancers. It introduces different biomimetic synthesis methods and discusses the advantages of each method. The review also explores the synthesis of nanomaterials using biomolecules and discusses how to regulate the structure and functions of the obtained biomimetic nanomaterials. Additionally, potential applications of biomimetic nanomaterials for both PTT and PDT of cancers are demonstrated and discussed.
JOURNAL OF NANOBIOTECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Alexander Avdoshin, Vladimir Naumov, Lucio Colombi Ciacchi, Stanislav Ignatov, Susan Koeppen
Summary: MicroRNA (miRNA) holds great potential as a new high-tech pharmacological agent and requires protective drug delivery carriers. Chitosan, with its useful properties such as mucoadhesion, ease of modification, low cost, and biocompatibility, is a promising material for these carriers. Molecular dynamics simulations of chitosan/miRNA complexes demonstrated that the protonation and acetylation degree of chitosan influenced the formation and adsorption properties of the complexes.
MATERIALS ADVANCES
(2023)
Meeting Abstract
Biochemistry & Molecular Biology
Christian Arend, Isabell Louise Grothaus, Mario Waespy, Lucio Colombi Ciacchi, Ralf Dringen
JOURNAL OF NEUROCHEMISTRY
(2022)
Meeting Abstract
Biophysics
Isabell L. Grothaus, Giovanni Bussi, Lucio Colombi Ciacchi
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
(2021)
Meeting Abstract
Biochemistry & Molecular Biology
Isabell L. Grothaus, Jana Rosenau, Nilima Dinesh Kumar, Lucio Colombi Ciacchi, Sorge Kelm, Mario Waespy
Article
Chemistry, Multidisciplinary
Felipe Macul Perez, Yendry Regina Corrales Urena, Klaus Rischka, Welchy Leite Cavalcanti, Paul-Ludwig Michael Noeske, Arta Anushirwan Safari, Gang Wei, Lucio Colombi Ciacchi