Results 31 to 40 of about 37,340 (256)

Discovery of Novel Liver-Stage Antimalarials through Quantum Similarity. [PDF]

PLoS ONE, 2015
Without quantum theory any understanding of molecular interactions is incomplete. In principal, chemistry, and even biology, can be fully derived from non-relativistic quantum mechanics.
David J Sullivan, Yi Liu, Bryan T Mott, Nikola Kaludov, Martin N Martinov   +4 more
doaj   +1 more source

Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis [PDF]

ChemSusChem, 2017
AbstractThe design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous transition‐metal complexes capable of mediating water oxidation. To improve the efficiency of the
Rong‐Zhen Liao, Per E. M. Siegbahn
openaire   +2 more sources

Antioxidant activity of melatonin and glutathione interacting with hydroxyl- and superoxide anion radicals

The Ukrainian Biochemical Journal, 2017
Based on the analysis of the results obtained by quantum chemical modeling of interaction between reduced glutathione (GSH) and melatonin (MLT) molecules with oxygen radicals (•OH and • OOˉ) it was found that this interaction occured following the acid ...
T. Y. Kuznetsova, N. V. Solovyova, V. V. Solovyov, V. O. Kostenko   +3 more
doaj   +1 more source

When SMILES Smiles, Practicality Judgment and Yield Prediction of Chemical Reaction via Deep Chemical Language Processing

IEEE Access, 2021
Simplified Molecular Input Line Entry System (SMILES) provides a text-based encoding method to describe the structure of chemical species and formulize general chemical reactions.
Shu Jiang, Zhuosheng Zhang, Hai Zhao, Jiangtong Li, Yang Yang, Bao-Liang Lu, Ning Xia   +6 more
doaj   +1 more source

The Quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems

Современная наука и инновации
Within the framework of this work, a quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems was carried out using the quantum chemical modeling method in the IQmol molecular editor using the QChem ...
Z. A. Rekhman, M. A. Pirogov, A. V. Serov, I. M. Shevchenko, A. V. Blinov   +4 more
doaj   +1 more source

Salmonella lipopolysaccharide‐containing supported lipid bilayers as platforms to study bacteriophage interactions

FEBS Letters, EarlyView.
We present robust protocols for the preparation of supported lipid bilayers (SLBs) incorporating either Salmonella smooth LPS or outer membrane vesicles (OMVs). We use a combination of quartz crystal microbalance with dissipation (QCM‐D) and fluorescence microscopy to both characterize the SLBs of various compositions and to probe their interactions ...
Hudson P. Pace, Alyssa Borges, Charles Arnaud, Tove Karlsson, Nina K. Bröker, Stefanie Barbirz, Marta Bally   +6 more
wiley   +1 more source

QUANTUM CHEMICAL MODELING OF THE TYPE OF COORDINATION OF MANGANESE WITH VITAMIN B2 AND ESSENTIAL AMINO ACIDS

Современная наука и инновации, 2023
Within the framework of this study, quantum chemical modeling of the type of coordination of manganese with vitamin B2 and essential amino acids was carried out. The interaction of manganese with amino acids was carried out through the carboxyl group and
A. A. Gvozdenko, M. A. Pirogov, A. V. Blinov, Al. B. Golik, A. A. Yakovenko, A. A. Blinova   +5 more
doaj   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Nature Communications, 2023
Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation.
Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman   +2 more
doaj   +1 more source

Discerning protein pools by selective staining with self‐labeling tags

FEBS Letters, EarlyView.
Cell surface proteins have an intra‐ and extracellular pool. Combining genetic fusion to self‐labeling tags that can be addressed with small molecule fluorophores allows separating these pools. We highlight recent developments and techniques for state‐of‐the‐art interrogation of cell surface proteins in the complex tissue setting.
Kati Fischermanns, Johannes Broichhagen
wiley   +1 more source