Results 31 to 40 of about 346,816 (296)

Investigation of atomic level patterns in protein--small ligand interactions. [PDF]

PLoS ONE, 2009
BACKGROUND: Shape complementarity and non-covalent interactions are believed to drive protein-ligand interaction. To date protein-protein, protein-DNA, and protein-RNA interactions were systematically investigated, which is in contrast to interactions ...
Ke Chen, Lukasz Kurgan
doaj   +1 more source

Nitrosyl-heme and anion-arene complexes: structure, reactivity and spectroscopy [PDF]

, 2015
Two topics are selected and illustrated to exemplify (i) a biological and (ii) an organic ionic intermediate. The reactivity behavior of NO adducts with ferric and ferrous hemes has shown remarkable similarities when examined in the gas phase ...
CHIAVARINO, Barbara, CRESTONI, Maria Elisa, FORNARINI, Simonetta   +2 more
core   +1 more source

The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions [PDF]

, 2016
We propose a methodology to derive pairwise-additive noncovalent force fields from monomer electron densities without any empirical input. Energy expressions are based on the symmetry-adapted perturbation theory (SAPT) decomposition of interaction ...
Van Speybroeck, Veronique, Vandenbrande, Steven, Verstraelen, Toon, Waroquier, Michel   +3 more
core   +3 more sources

Role of covalent Fe-As bonding in the magnetic moment formation and exchange mechanisms in iron-pnictide superconductors [PDF]

, 2008
The electronic origin of the huge magnetostructural effect in layered Fe-As compounds is elucidated using LiFeAs as a prototype. The crucial feature of these materials is the strong covalent bonding between Fe and As, which tends to suppress the exchange
Antropov, V. P., Belashchenko, K. D.
core   +4 more sources

Hawthorn Juice Simulation System for Pectin and Polyphenol Adsorption Behavior: Kinetic Modeling Properties and Identification of the Interaction Mechanism

Foods, 2022
The interaction between polyphenols and polysaccharides plays an important role in increasing the turbidity stability of fruit juice and improving unpleasant sensory experiences.
Xuan Zhang, Meijiao Li, Wen Zhao, Zhe Gao, Mengying Wu, Tong Zhou, Chen Wu, Kaixuan Zhou, Xue Han, Qian Zhou   +9 more
doaj   +1 more source

Stretching and relaxation dynamics in double stranded DNA [PDF]

, 2003
We study numerically the mechanical stability and elasticity properties of duplex DNA molecules within the frame of a network model incorporating microscopic degrees of freedom related with the arrangement of the base pairs.
Austin, Barbi, Bockelmann, Bockelmann, Bockelmann, Bouchiat, Bouchiat, Bouchiat, Bustamante, Clausen-Schaumann, Cluzel, Cocco, Cocco, Cocco, Coleman, Crisona, D. Hennig, Essevaz-Roulet, Gorin, J.F.R. Archilla, Léger, Marko, Marko, Marko, Moroz, Nelson, Olson, Olson, Peyrard, Smith, Smith, Strick, Stryer, Thomen, Wang   +34 more
core   +2 more sources

Dynamic covalent epoxy network of hyperbranched-synergistic-supramolecular: Catalyst-free reprocessing, and application in carbon fiber composites recycling

Supramolecular Materials
Plastic recycling, especially the recycling of thermosets, is a crucial step towards improving waste management and achieving economic recycling. Here, a method utilizing non-covalent supramolecular interactions and synergistic hyperbranched structures ...
Yueran He, Yanlin Liu, Zhen Yu, Xiangyu Zhou, Jin Zhu, Zhaobin Tang   +5 more
doaj   +1 more source

van der Waals interaction in nanotube bundles : consequences on vibrational modes

, 1999
We have developed a pair-potential approach for the evaluation of van der Waals interaction between carbon nanotubes in bundles. Starting from a continuum model, we show that the intertube modes range from $5 cm^{-1}$ to $60 cm^{-1}$.
A. Rao, A. Rubio, A. Thess, Angel Rubio, C. Goringe, C. Journet, D. Porezag, D. Sánchez-Portal, E. Hernández, E. Hernández, G. D. M. Dresselhaus, J. Israevlachvili, J. Kürti, J. Wildoer, J. Yu, L. A. Girifalco, L. Venema, L.A. Girifalco, Luc Henrard, M. Abramowitz, M. Terrones, P. Ajayan, P. Eklund, Patrick Bernier, R. Saito, S. Rols, T. Odom, U. D. Venkateswaran, V. Popov, Y. Kwon   +29 more
core   +1 more source

Temperature dependent correlations in covalent insulators [PDF]

, 2008
Motivated by the peculiar behavior of FeSi and FeSb2 we study the effect of local electronic correlations on magnetic, transport and optical properties in a specific type of band insulator, namely a covalent insulator.
A. V. Lukoyanov, J. Kuneš, N. W. Ashcroft, V. I. Anisimov   +3 more
core   +1 more source

Theoretical Investigation on Non-Covalent Interactions [PDF]

Crystals, 2022
This editorial is dedicated to announcing the Special Issue “Theoretical investigation on non-covalent interactions” of Crystals. The Special Issue covers the most recent progress in the rapidly growing fields of data science, artificial intelligence, and quantum and computational chemistry in topics relevant to the problem of theoretical investigation
openaire   +2 more sources