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Chemicals, plastics and rubber industries

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Reservation energy bonds and structural stability of series of multihydrated (nH2O=1-10) glycine-H(super +)M(super +) (M=Li, Na, or K) complexes

Article Abstract:

A comprehensive density functional theory (DFT) discussion of the hydration effect on the structures and reservation energy behaviors of the biologically relevant complexes glycine-H(super +)M(super +) (where M is Li, Na, or K) in the gas phase is presented. It is concluded that the REBs indeed exist in these biologically relevant systems and the reservation energy values in these systems would be >20 kcal/mol.

Usage, Thermal properties, Density functionals, Density functional theory, Aqueous solution reactions

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A computational study of partially modified retro-inverso valine dipeptides: Effect of the side chain on the conformational preferences of malonyl and gem-diamino residues

Article Abstract:

A detailed ab initio study of the conformational preferences of the partially modified retro-inverso valine dipeptides is presented. The results suggest that the HF level is a reliable choice for geometry optimizations on retro-peptide conformers.

Peptides

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Hydration of amino acid side chains: Nonpolar and electrostatic contributions calculated from staged molecular dynamics free energy simulations with explicit water molecules

Article Abstract:

A stage protocol for performing molecular dynamics solvation free energy simulations is described. The solvation free energy is expressed in terms of nonpolar contribution is further decomposed into repulsive and dispersive contributions.

Electric properties, Molecular dynamics, Solvents

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