Results 241 to 250 of about 2,891,661 (273)

Representation of noncovalent interactions in protein structures

Journal of Molecular Graphics, 1992
The 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 Interactions of Heteroboranes

2015
This 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, Jindřich Fanfrlík, Adam Pecina, Drahomír Hnyk, Pavel Hobza, Martin Lepšík   +5 more
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Noncovalent Interaction of Oxytetracycline with the Enzyme Trypsin

Biomacromolecules, 2010
Oxytetracycline (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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Stoichiometric noncovalent interaction in molecular imprinting

Bioseparation, 2001
In 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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Noncovalent Interactions by Quantum Monte Carlo

Chemical Reviews, 2016
Quantum 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, Lubos, Mitas, Petr, Jurečka   +2 more
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Wavefunction methods for noncovalent interactions

WIREs Computational Molecular Science, 2011
AbstractNoncovalent 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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Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

Accounts of Chemical Research, 2012
Although 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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Noncovalent Protein Interaction with Poly(ADP-Ribose)

2011
Compared 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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Noncovalent Interactions in Hydrogenation and Hydroformylation

2019
This chapter summarizes the fundamentals of hydrogenation and hydroformylation reactions. An overview of state-of-the-art developments is presented to set the context. Subsequently, the significance of noncovalent interactions in these reactions is discussed in detail.
Vijay S. Koshti, Samir H. Chikkali
openaire   +1 more source

Probing and Manipulating Noncovalent Interactions in Functional Polymeric Systems

Chemical Reviews, 2022
Hongbo Zeng, Hao Zhang, Jingsi Chen
exaly