Hydrogen Bonding and Electrostatic Interactions

The first three terms, stretch, bend and torsion, are common to most force fields although their explicit form may vary. The nonbonded terms may be further divided into contributions from Van der Waals (VdW), electrostatic and hydrogen-bond interactions. Most force fields include potential functions for the first two interaction types (Lennard-Jones type or Buckingham type functions for VdW interactions and charge-charge or dipole-dipole terms for the electrostatic interactions). Explicit hydrogen-bond functions are less common and such interactions are often modeled by the VdW expression with special parameters for the atoms which participate in the hydrogen bond (see below). 

One of the most important characteristics of micelles is their ability to enclose all kinds of substances. Capture of these compounds in micelles is generally driven by hydrophobic, electrostatic and hydrogen-bonding interactions. The dynamics of solubilization into micelles are similar to those observed for entrance and exit of individual surfactant molecules, but the micelle-bound substrate will experience a reaction environment different from bulk water, leading to kinetic medium effects308. Hence, micelles are able to catalyse or inhibit reactions. The catalytic effect on unimolecular reactions can be attributed exclusively to the local medium effect. For more complicated bimolecular or higher-order reactions, the rate of the reaction is affected by an additional parameter the local concentrations of the reacting species in or at the micelle. 

The protonated endo-endo isomers of the diazabicycloalkanes, catapinands, were among the first macrocycles found to be capable of incorporating halide anions (78).54 Electrostatic and hydrogen bond interactions are undoubtedly the primary driving forces for complex stability. The crystal structure of the chloride catapinate of (78) has confirmed the inclusion nature of the complex and... 

During the extraction process three types of interactions are usually disrupted, these are van der Waals forces in lipid-lipid, lipid-protein, and liquid-carbohydrate complexes electrostatic and hydrogen bonding interactions between lipids andproteins andcovalent bonding between lipids, carbohydrates, and proteins (Roby t and White, 1987). The solvent of choice depends on the type of lipid and the interactions to be disrupted. Thus, neutral lipids may be extracted with nonpolar solvents, while phospholipids and glycolipids are extracted with more polar solvent mixtures (Shahidi and Wanasundara, 1998). 

The third factor, ZR, in Eq. (5.1) is called the residual contribution in the chemical engineering notation and it arises from all kinds of non-steric interactions between molecules, i.e., usually from vdW, electrostatic, and hydrogen bond interactions. Despite its name, it is the most important contribution in most liquids. The basic assumption of surface-pair interaction models is that residual—i.e., non-steric—interactions can be described as local pairwise interactions of surface segments. The residual contribution is just the partition sum of an ensemble of pairwise interacting surface segments. 

To test specifically the role of the DNA 7r-way, we monitored the quenching of [Ru(phen)2(dppz)]2+ in DNA by hexa(amine)ruthenium (III). [Ru(NH3)6]3+ is an effective oxidative quencher of the luminescence of ruthenium(II) polypyridyl complexes (62) and binds to DNA by electrostatic and hydrogen bonding interactions (63). The resulting Stern-... 

The central stmctural feature of almost all biological membranes is a continuous and fluid lipid bilayer that serves as the major permeability barrier of the cell or intracellular compartment (1) and as a scaffold for the attachment and organization of other membrane constituents (2, 3). In particular, peripheral membrane proteins are bound to the surface of lipid bilayers primarily by electrostatic and hydrogen-bonding interactions, whereas integral membrane proteins penetrate into, and usually span, the lipid bilayer, and are stabilized by hydrophobic and van der Waal s interactions with the lipid hydrocarbon chains in the interior of the lipid bilayer as well as by polar interactions... 

Yoshida et al.86 employed HyperChem and performed MD calculations to verify the recognition mechanism of the MIP they synthesized for the separation of optically active tryptophan methyl ester. The computational modeling proved that the enantiomeric selectivity is conferred by the electrostatic and hydrogen bonding interactions between the functional molecule and the target tryptophan methyl ester along with the chiral space formed on the polymer surface. 

The CC and CO vibrations are also sensitive to the molecular environment by virtue of electrostatic and hydrogen bonding interactions. The frequencies of phenoxyl and tyrosyl radicals complexed by macrocyclic hgands and generated in wVo were measured by resonance Raman and FTIR techniques. Thus a selective enhancement of the vibrational CC and CO stretch modes of the phenoxyl chromophores in metal-coordinated radical... 

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