Hydrogen bond electrostatic model

The goal of this section is to describe a semiempirical model of nanoscale solvation that captures the dielectric modulation brought about by the approach of a hydrophobe to a protein hydrogen bond. In essence, the model captures the solvent-ordering effect promoted by the hydrophobe and quantifies the effect of this induced organization on the electrostatics of a pre-formed amide-carbonyl hydrogen bond. This model reproduces the crossover point in hydrogen bond dehydration... 

The nature of interactions involved between the template and the monomers [hydrogen bonding, electrostatic and 11-11 staking] can be studied by the characterization of template-monomer complex model. The functional groups taking part in the complex formation and site of attachment can be visualized by the clear picture of molecular complexes. Moreover, the mole ratio of template monomer can also be optimized using computational methods. 

At first glance these models reflect the situation in a real physical micellar solution rather crudely, although the previously performed calculations have already been successful in gaining important information on micellar structures. In recent times, the models have been refined in the way that all interactions between all water and surfactant atoms were included in the simulations. This holds for hydrogen bonds, electrostatic Coulomb forces and van der Waals interactions. 

Kenny, P.W. (2000) Hydrogen bonding, electrostatic potential, and molecular design. Journal of Chemical Information and Modeling, 49, 1234—1244. 

In MM, a molecule is modeled as a collection of masses (atoms) and springs (bonds), with additional forces added to describe other interactions such as hydrogen bonding, electrostatics, and dispersion forces. Although such simulations have been done using carefully constructed mechanical models [22], MM has been most successfully implemented computationally. The present discussion will focus on the MM3 method [13], since it is popular and is implemented in a number of software packages. Beware that not all implementations of MM3 provide thermochemical information. 

A Molecular Orbital Model of the Hydrogen Bond Electrostatic Interactions and the Hydrogen Bond... 

Stretching, bond bending, torsions, electrostatic interactions, van der Waals forces, and hydrogen bonding. Force fields differ in the number of terms in the energy expression, the complexity of those terms, and the way in which the constants were obtained. Since electrons are not explicitly included, electronic processes cannot be modeled. 

Examine the electrostatic potential map of H3B THE (borane-tetrahydrofuran complex) on Learning By Modeling How does the electrostatic potential of the hydrogens bonded to boron dif fer from the potential of the hydrogens of the tetrahydrofuran ring" ... 

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