Results 31 to 40 of about 1,045,789 (293)

Influence of atomic bonds on the properties of the laxative drug sodium picosulphate

Heliyon, 2016
In this work, the influence of the different S═O, S−O, N⋯H, O⋯H, Na⋯O bonds present in the structures of the powerful laxative drug, sodium picosulphate in gas and aqueous solution phases were studied combining the density functional theory (DFT ...
Davide Romani, Isabel Salas Tonello, Silvia Antonia Brandán   +2 more
doaj   +1 more source

Influence of surface chemistry on the electronic properties of graphene related carbon materials

, 2010
A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best candidates for ...
Akira Miyamoto, Arunabhiram Chutia, Bultinck, Charlier, Collignon, Delley, Delley, Donnet, Donnet, Drushel, Efremenko, Fanica Cimpoesu, Frackowiak, Hamad, Hammer, Han, Hideyuki Tsuboi, Huang, Iijima, Juan, Jäger, Kaneko, Kroto, Kurita, Kurita, Leenaerts, Lerf, Pantea, Pantea, Perdew, Platts, Probst, Ryu, Sennikov, Short, Vosko   +35 more
core   +1 more source

Investigating the transformations of polyoxoanions using mass spectrometry and molecular dynamics [PDF]

, 2016
The reactions of [γ-SiW10O36]8– represent one of the most important synthetic gateways into a vast array of polyoxotungstate chemistry. Herein, we set about exploring the transformation of the lacunary polyoxoanion [β2-SiW11O39]8– into [γ-SiW10O36]8 ...
Antonio Rodríguez-Fortea, Contant R., Fumichika Iijima, Hiroki Oshio, Jamie M. Cameron, Josep M. Poblet, Juan Carlos Murillo, Laia Vilà-Nadal, Leroy Cronin, Ross S. Winter   +9 more
core   +2 more sources

The (Glg)ABCs of cyanobacteria: modelling of glycogen synthesis and functional divergence of glycogen synthases in Synechocystis sp. PCC 6803

FEBS Letters, EarlyView.
We reconstituted Synechocystis glycogen synthesis in vitro from purified enzymes and showed that two GlgA isoenzymes produce glycogen with different architectures: GlgA1 yields denser, highly branched glycogen, whereas GlgA2 synthesizes longer, less‐branched chains.
Kenric Lee, Dimitrios Bekiari, Sofia Doello, Karl Forchhammer   +3 more
wiley   +1 more source

A new mechanistic insight of DNA base adenine formation from pentamer HCN in the gas phase of interstellar clouds

Journal of Taibah University for Science, 2019
The mechanism formation of adenine is determinate in the gas phase, by using density functional theory (DFT) method at the B3LYP hybrid together with 6-311g(d,p) basis set level. Thus, we have investigated the structures and mechanisms pathway as well as
Abdelilah Benallou
doaj   +1 more source

Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid

Heliyon, 2019
The composite vibrational structure near 3650–3200 and 3000–2400 cm−1 in the observed IR absorption spectrum of Chelidonic acid has been explained in terms of intra- and inter-molecular −O−H∙∙∙O H-bonding attributed to monomer and dimer species computed ...
Shivanand S. Malaganvi, Jayashree Tonannavar (Yenagi), J. Tonannavar   +2 more
doaj   +1 more source

Chemistry in Dense Molecular Clouds: Theory and Observational Constraints [PDF]

, 1988
For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly.
Blake, Geoffrey A.
core  

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Heliyon, 2019
Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6-311G (d,p), 6-311G++ (d,p) and cc-pVTZ basis sets.
S. Sivaprakash, S. Prakash, S. Mohan, Sujin P. Jose   +3 more
doaj   +1 more source

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source