Fromme, Theo Tintrop, Lucie K Reichenberger, Sven Schmidt, Torsten C Barcikowski, Stephan
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
Laser ablation in liquids has been established as a scalable preparation method of nanoparticles for various applications. Particularly for materials prone to oxidation, it is established to suppress oxidation by using organic solvents as a liquid medium. While this often functionalizes the nanoparticles with a carbon shell, the related chemical pr...
Kruchinin, Ronen Diéguez, Oswaldo
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
Transition-metal dichalcogenides (TMDs) have promising properties for their use as catalysts of CO2 reduction to methane via the Sabatier reaction. In this article we use density-functional theory calculations to gain insight into the energetics of this reaction for Mo/W-based and S/Se-based TMDs with non-, Ni- and Cu-doping. We show that sulfur-ba...
Wei, Simin He, Qihao Duan, Jinwei Zheng, Huayu Ma, Lei Wang, Yinghui
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
A theoretical investigation was performed to disclose the transformation mechanism of 8-oxo-7,8-dihydroguanine radical cation (8-oxoG⋅+ ) to protonated 2-amino-5-hydroxy-7,9-dihydropurine-6,8-dione (5-OH-8-oxoG) in base pair. The energy profiles for three possible pathways of the events were mapped. It is shown that direct loss of H7 from base pair...
Prakash, Shikha Krishna, Anjali Sengupta, Durba
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
The actin cytoskeleton interacts with the cell membrane primarily through the indirect interactions of actin-binding proteins such as cofilin-1. The molecular mechanisms underlying the specific interactions of cofilin-1 with membrane lipids are still unclear. Here, we performed coarse-grain molecular dynamics simulations of cofilin-1 with complex l...
Szell, Patrick M J Rehman, Zainab Tatman, Ben P Hughes, Leslie P Blade, Helen Brown, Steven P
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
Crystallographic disorder, whether static or dynamic, can be detrimental to the physical and chemical stability, ease of crystallization and dissolution rate of an active pharmaceutical ingredient. Disorder can result in a loss of manufacturing control leading to batch-to-batch variability and can lengthen the process of structural characterization...
Waheed, Sodiq O Varghese, Ann DiCastri, Isabella Kaski, Brenden LaRouche, Ciara Fields, Gregg B Karabencheva-Christova, Tatyana G
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
Metalloproteinase-1 (MMP-1) catalyzed collagen degradation is essential for a wide variety of normal physiological processes, while at the same time contributing to several diseases in humans. Therefore, a comprehensive understanding of this process is of great importance. Although crystallographic and spectroscopic studies provided fundamental inf...
Molina, Franco Dezalay, Jordan Tabata, Jun-Ichi Soorkia, Satchin Broquier, Michel Hirata, Keisuke Ishiuchi, Shun-Ichi Fujii, Masaaki Grégoire, Gilles
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
The photodynamics of protonated tryptophan and its mono hydrated complex TrpH+ -H2 O has been revisited. A combination of steady-state IR and UV cryogenic ion spectroscopies with picosecond pump-probe photodissociation experiments sheds new lights on the deactivation processes of TrpH+ and conformer-selected TrpH+ -H2 O complex, supported by quantu...
Hune, Theresa Mamone, Salvatore Schroeder, Henning Jagtap, Anil P Sternkopf, Sonja Stevanato, Gabriele Korchak, Sergey Fokken, Claudia Müller, Christoph A Schmidt, Andreas B
...
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
The metabolism of malignant cells differs significantly from that of healthy cells and thus, it is possible to perform metabolic imaging to reveal not only the exact location of a tumor, but also intratumoral areas of high metabolic activity. Herein, we demonstrate the feasibility of metabolic tumor imaging using signal-enhanced 1-13 C-pyruvate-d3 ...
Plais, Romain Gouarin, Guy Bournier, Amélie Zayene, Olfa Mussard, Vanessa Bourdreux, Flavien Marrot, Jérome Brosseau, Arnaud Gaucher, Anne Clavier, Gilles
...
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
Modulation and fine-tuning of the strength of weak interactions to bind anions are described in a series of synthetic receptors. The general design of the receptors includes both a urea motif and a tetrazine motif. The synthetic sequence towards three receptors is detailed. Impacts of H-bond strength and linker length between urea and tetrazine on ...
Hemmeter, Daniel Paap, Ulrike Taccardi, Nicola Mehler, Julian Schulz, Peter S Wasserscheid, Peter Maier, Florian Steinrück, Hans-Peter
Published in
Chemphyschem : a European journal of chemical physics and physical chemistry
We studied the formation and surface behavior of Pt(II) and Pd(II) complexes with ligand systems derived from two nitrile-functionalized ionic liquids (ILs) in solution using angle-resolved X-ray photoelectron spectroscopy (ARXPS). These ligand systems enabled a high solubility of the metal complexes in IL solution. The complexes were prepared by s...
