Stabilization of alpha-helices by dipole-dipole interactions within alpha-helices

Article Abstract:

Ab initio quantum mechanical calculations on the conformational energies for adding alanine to the amino or carboxyl terminus of a polyalanine alpha-helix as a function of helix length N are reported. The electrostatic energy dominates the quantum mechanical result, showing that this increasing preference for alpha-helix formation results from dipole-dipole interaction within the alpha-helix.

Electric properties, Electrostatics, Amino acids, Carboxylic acids

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pK(sub a) values of guanine in water: density functional theory calculations combined with Poisson-Boltzmann continuum-solvation model

Article Abstract:

Study was conducted to calculate the relative energies of a number of neutral and ionized tautomers of guanine in both gas and aqueous phase using first principles quantum mechanics (QM) (DFT(B3LYP) in combination with the Poisson-Boltzmann continuum-solvation model). A method whereby the site specific pK(sub a) values for guanine can be determined theoretically.

Biological Product (except Diagnostic) Manufacturing, Drugs, Deoxyribonucleic Acid, Guanine, DNA, Chemistry, Physical and theoretical, Physical chemistry

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Structures and properties of Newton black films characterized using molecular dynamics simulations

Article Abstract:

Molecular dynamics (MD) simulations are used to investigate the structures and properties of Newton black films (NBF). Most probable concentration of each surfactant to simulate NBF with various films thickness is used and the disjoining pressure- film thickness isotherms with the density profiles and the solvation coordination number is analyzed.

Semiconductors and related devices, Semiconductor and Related Device Manufacturing, Thin Film Materials, Molecular dynamics, Thin films, Dielectric films, Solvation

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