Results 151 to 160 of about 68,518 (201)

Noncovalent interactions in biochemistry

WIREs Computational Molecular Science, 2011
AbstractNoncovalent 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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Noncovalent interactions with DNA: An overview

Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis, 2007
Over the last four decades, intense research has focused on the effects of small organic compounds that noncovalently bind to nucleic acids. These interactions have been shown to disrupt replication and/or transcription culminating in cellular death.
Lucjan, Strekowski, Beth, Wilson
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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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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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Directional Noncovalent Interactions: Repulsion and Dispersion

Journal of Chemical Theory and Computation, 2013
The 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., Murray, J., Politzer, P., Bleiziffer, P., Hesselmann, A., Gorling, A., Clark, Tim   +6 more
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Noncovalent Carbon‐Bonding Interactions in Proteins

Angewandte Chemie, 2018
AbstractCarbon 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, Dipak Kumar Sahoo, Suman Bhaumik, Subhrakant Jena, Amol Chandrakar, Himansu S. Biswal   +5 more
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Noncovalent Interactions between Unsolvated Peptides

The Journal of Physical Chemistry A, 2002
The conformations of the unsolvated dimers and trimers produced by electrospraying mixtures of polyalanine-based peptides have been examined using ion mobility measurements in conjunction with molecular dynamics simulations. These multimers can provide models for how the secondary structure associates into the motifs that makeup the tertiary structure ...
David T. Kaleta, Martin F. Jarrold
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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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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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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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