Results 91 to 100 of about 36,268 (249)

The role of non-covalent interactions in the solvation dynamics of metronidazole in water: A theoretical study [PDF]

Journal of the Serbian Chemical Society
Metronidazole, the medicine with the brand name Flagyl, is used to treat the gastrointestinal infection and the activity against anaerobic bacteria like protozoa.
Kumar Sumit, Kumar Nagendra, Kumar Ravindra, Mishra Kamal K.   +3 more
doaj   +1 more source

On the Reaction Mechanism of Nitrate Radical and DMPO in Non‐aqueous Photocatalytic Media

Chemistry – A European Journal, EarlyView.
This work identifies 2‐oxo‐5,5‐dimethyl‐1‐pyrroline 1‐oxyl (DMPOX), formed via the selective oxidation of 5,5‐dimethyl‐1‐pyrroline N‐oxide (DMPO) by nitrate radicals (NO3•) in nonaqueous media, as a distinctive EPR fingerprint of NO3•. The DFT‐supported mechanism clarifies its formation pathway and highlights DMPOX detection as a robust tool for ...
Alessandro Gottuso, Alessia Zollo, Leonardo Palmisano, Stefano Livraghi, Francesco Parrino   +4 more
wiley   +1 more source

Molecular docking of daunorubicin and etoposide drugs against Leishmania donovani: A theoretical study

Journal of Vector Borne Diseases
Background & objectives: The human blood parasite Leishmania donovani causes visceral leishmaniasis or grayish discoloration of the skin (black fever/kala-azar). Antitumor drugs such as daunorubicin and etoposide can help to treat such diseases.
Afnan Mohammed Shakoori, Fatemah Alhakami, Ghadir Sindi, Areej Yahya Alyahyawi, Rasha Abdullah Alhazzaa   +4 more
doaj   +1 more source

A Computational Study of 1-Substituted Methyl 9-Methyl-9H-Pyrido[3,4- b]indole-3-Carboxylate: Quantum Chemical Descriptors, FMO and NBO Analysis

Cumhuriyet Science Journal, 2017
This work dealt with theinvestigation of the methyl 9H-pyrido[3,4-b]indole-3-carboxylate (Basiccompound) and its C1-substituted derivatives to search for the best substituentgroup that enhances the chemical reactivity behavior of the Basic compound ...
Mustafa Elik, Goncagül Serdaroğlu
doaj   +1 more source

Assoziierte Erkrankungen bei Nicht-bakterieller Osteomyelitis (NBO): Therapie der NBO mit Gelenk-, Darm- und schwerer Hautbeteiligung

, 2017
45. Kongress der Deutschen Gesellschaft für Rheumatologie (DGRh), 31. Jahrestagung der Deutschen Gesellschaft für Orthopädische Rheumatologie (DGORh), 27. Jahrestagung der Gesellschaft für Kinder- und Jugendrheumatologie (GKJR)
Reinbeck, B, Duschner, N, Meller, S, Laws, HJ, Oommen, PT   +4 more
openaire   +1 more source

Si─Si Bonding in an Unsupported N‐Heterocyclic Silylene Dimer Stabilized by an Iminophosphorane‐Based Scorpionate Ligand Versus Head‐to‐Tail Coordination in the Sn and Pb Tetrylenes

Chemistry – A European Journal, EarlyView.
A new iminophosphorane‐based scorpionate ligand enabled the characterization of a head‐to‐head silylene dimer with unsupported Si─Si bonding, whereas the tetrylene species of Sn and Pb afforded head‐to‐tail coordination polymers in the solid state. ABSTRACT N,N‐chelating ligands disfavor element–element bonding in heavier alkene analogs of group 13 and
Huanhuan Dong, Rochelle Ferns, Luke W. Giles, Lea Fohlmeister, Connor Bourne, Samuel R. Lawrence, Aidan P. McKay, Alexandra M. Z. Slawin, David B. Cordes, Tanja van Mourik, Andreas Stasch   +10 more
wiley   +1 more source

Natural Bond Orbitals (NBO) visualization

, 2009
This is the second post on a series which will try to address common technical questions in computational chemistry that recursively appear on the CCL. The Natural Bond Orbitals analysis is a powerful tool in population analysis calculations which is more robust than the traditional Mulliken approach, if for no better reason because its almost ...
openaire   +1 more source

The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?

Chemistry – A European Journal, EarlyView.
Machine‐learning potentials are increasingly taking on the exploratory tasks of homogeneous catalysis, enabling rapid conformer sampling and reaction‐space mapping. However, when selectivity depends on subtle electronic effects, electronic‐structure methods remain essential.
Maxime Ferrer, Julen Munarriz, Thijs Stuyver, Ruben Laplaza   +3 more
wiley   +1 more source

Projet AstrOBulb (Unité NBO)

, 2014
Mieux comprendre les liens entre olfaction et prise alimentaire. La perception olfactive confère aux aliments une valeur hédonique, qui, en étant modulée par l’état nutritionnel, participe aux processus d’appétence et de satiété, par des mécanismes encore mal connus.
Denis, Isabelle, Congar, Patrice, Champeil Potokar, Gaelle, Muszlak, Sacha, Baly, Christine, Lacroix, M.C., Daumas-Meyer, Virginie, Dufourcq, Anne   +7 more
openaire   +2 more sources

Alkali‐Metal Base Catalyzed Electrocyclization of Isoprene Derivatives

Chemistry – A European Journal, EarlyView.
Simple and abundant alkali‐metal base catalysis in combination with Lewis basic polyamines enables the electrocyclization of isoprene‐derived trienes to cycloheptadienes under neat conditions. Mechanistic insight supported by DFT guides a scalable route to seven‐membered carbocycles which, after reduction, give saturated cycloalkanes relevant as ...
Mikaël Le Roch, Krzysztof Piech, Aurélien Crochet, Andreu Tortajada   +3 more
wiley   +1 more source