Results 201 to 210 of about 2,976,941 (240)
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Noncovalent Interactions of Heteroboranes
2015This chapter deals with noncovalent interactions between heteroboranes and their various organic or biomolecular partners. At first, the physical essence of noncovalent interactions in general is discussed. Focusing then on boron clusters, their contacts are discussed based on the unusual electron distribution within the boron hydride cages and ...
Robert Sedlak +5 more
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Noncovalent Interactions by Quantum Monte Carlo
Chemical Reviews, 2016Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrödinger equation. The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions.
Matúš, Dubecký +2 more
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Directional Noncovalent Interactions: Repulsion and Dispersion
Journal of Chemical Theory and Computation, 2013The interaction energies between an argon atom and the dihalogens Br2, BrCl, and BrF have been investigated using frozen core CCSD(T)(fc)/aug-cc-pVQZ calculations as reference values for other levels of theory. The potential-energy hypersurfaces show two types of minima: (1) collinear with the dihalogen bond and (2) in a bridging position.
El Kerdawy, A. +6 more
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Assessment of Model Chemistries for Noncovalent Interactions
Journal of Chemical Theory and Computation, 2006In the present study, we report tests of 57 model chemistry methods for calculating binding energies of 31 diverse van der Waals molecules arranged in five databases of noncovalent interaction energies. The model chemistries studied include wave function theory (WFT), density functional theory (DFT), and combined wave function-density-functional-theory
Yan, Zhao, Donald G, Truhlar
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Stereoselective noncovalent interactions of monosaccharides with hydrazine
International Journal of Mass Spectrometry, 2006Abstract Proton-bound complexes between underivatized monosaccharides and hydrazine have been generated in an ion trap mass spectrometer by electrospray ionization (ESI) and their collision induced decomposition (CID) investigated. The CID spectra of the selected complexes are invariably characterized by losses of hydrazine and several water ...
GIORGI G., SPERANZA M.
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Noncovalent Carbon‐Bonding Interactions in Proteins
Angewandte Chemie, 2018AbstractCarbon bonds (C‐bonds) are the highly directional noncovalent interactions between carbonyl‐oxygen acceptors and sp3‐hybridized‐carbon σ‐hole donors through n→σ* electron delocalization. We have shown the ubiquitous existence of C‐bonds in proteins with the help of careful protein structure analysis and quantum calculations, and have precisely ...
V. Rao Mundlapati +5 more
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Noncovalent Interactions of the Eggshell Membrane
Technical Physics Letters, 2020The spectrum of IR active noncovalent interactions of the eggshell membrane has been studied, and the energies of these interactions are estimated. The obtained results are compared to data reported previously for various samples of human aortic valve tissues.
V. I. Ivanov-Omskii, S. G. Yastrebov
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Wavefunction methods for noncovalent interactions
WIREs Computational Molecular Science, 2011Abstract Noncovalent interactions remain poorly understood despite their importance to supramolecular chemistry, biochemistry, and materials science. They are an ideal target for theoretical study, where interactions of interest can be probed directly, free from competing secondary interactions.
Edward G. Hohenstein, C. David Sherrill
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Noncovalent Protein Interaction with Poly(ADP-Ribose)
2011Compared to most common posttranslational modifications of proteins, a peculiarity of poly(ADP-ribosyl)ation is the molecular heterogeneity and complexity of the reaction product, poly(ADP-ribose) (PAR). In fact, protein-bound PAR consists of variously sized (2-200 ADP-ribose residues) linear or branched molecules, negatively charged at physiological ...
Althaus, F R, Malanga, M
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Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
Accounts of Chemical Research, 2012Although covalent interactions determine the primary structure of a molecule, the noncovalent interactions are responsible for the tertiary and quaternary structure of a molecule and create the fascinating world of the 3D architectures of biomacromolecules.
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