Results 121 to 130 of about 33,644 (159)
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Noncovalent interactions in biochemistry
WIREs Computational Molecular Science, 2011AbstractNoncovalent interactions are known to play a key role in biochemistry. The knowledge of stabilization (relative) energies and their components is very important for understanding the nature of these interactions. Accurate and benchmark data on interaction (relative) energies and structures can be obtained from coupled‐cluster with single and ...
Kevin E. Riley, Pavel Hobza
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Representation of noncovalent interactions in protein structures
Journal of Molecular Graphics, 1992The energetics of solvent-atom and atom-atom nonbonded interactions can be described, for protein structures, in terms of the accessible and the contact atomic surface areas, respectively. This type of description emphasizes the importance of the local environment around groups in the three-dimensional structure of protein molecules.
X, de la Cruz, J, Reverter, I, Fita
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Noncovalent Interaction of Oxytetracycline with the Enzyme Trypsin
Biomacromolecules, 2010Oxytetracycline (OTC) is a kind of widely used veterinary drugs. The residue of OTC in the environment (e.g., animal food, soils, surface, and groundwater) is potentially harmful. In this article, the binding mode of OTC with trypsin was investigated using spectroscopic and molecular docking methods.
Zhenxing, Chi, Rutao, Liu, Hao, Zhang
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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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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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Stoichiometric noncovalent interaction in molecular imprinting
Bioseparation, 2001In this review article the function of the binding site monomers in the molecular imprinting procedure is discussed. Especially, new developments towards stoichiometric noncovalent interactions are highlighted. In stoichiometric noncovalent interactions template and binding site monomer in an 1:1 molar ratio are nearly completely bound to each other ...
G, Wulff, K, Knorr
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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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Wavefunction methods for noncovalent interactions
WIREs Computational Molecular Science, 2011AbstractNoncovalent 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. However, the most popular tools of computational chemistry
Edward G. Hohenstein, C. David Sherrill
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