Strength of [C.sub.[alpha]]-H...O[double bond]C hydrogen bonds in transmembrane proteins

Article Abstract:

Ab initio and density functional theory quantum mechanical calculations are used for calculating [C.sub.[alpha]]-H...O[double bond]C hydrogen bond energy in the context of [alpha]-helical transmembrane proteins. The contribution of [C.sub.[alpha]]-H...O[double bond]C contacts to protein stability is shown to be greater than 5 kcal/mol per helix pair for about 16% of transmembrane helices but for only 3% of soluble protein helices.

Usage, Membrane proteins, Proteins, Protein structure, Hydrogen bonding, Hydrogen bonds, Density functionals, Density functional theory

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Molecular dynamics assignment of NMR correlation times to specific motions in a "basket-handle porphyrin" heme

Article Abstract:

The dynamical behavior of a biomimetic molecule, basket-handle porphyrins (BHP), is studied using several techniques. The results show complimentarity between experiments and theoretical simulations.

France, Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Porphyrins, Models, Molecular dynamics, Nuclear magnetic resonance

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