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Chemicals, plastics and rubber industries

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Free-energy perturbation calculations of DNA destabilization by base substitutions: the effects of neutral guanine.thymine, adenine.cytosine and adenine.difluorotoluene

Article Abstract:

A study is conducted to evaluate the solvation free energy cost associated with thymine (T) -> difluorotoluene (F), T -> cytosine (C) and C -> T transformation in aqueous solution and in a DNA duplex. The dependence of the calculated free energies on the DANA sequence, the simulation length, size of the water droplet and phosphate charges are examined.

Biological Product (except Diagnostic) Manufacturing, Drugs, Thymine, Aqueous solution reactions

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Ab initio evaluation of the free energy surfaces for the general base/acid catalyzed thiolysis of formamide and the hydrolysis of methyl thiolformate: a reference solution reaction for studies of cysteine proteases

Article Abstract:

A study is conducted to understand the quantitative relevant energetics of the catalytic reaction of cysteine proteases and the free energy surface for the corresponding reference solution reaction is determined. The calculations involve self-consistent evaluation of the solute charges in solution as \well as mapping the solution free energy surface.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Methyl Ether, Thermal properties, Chemical reactions, Cysteine proteinases

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Calculations of hydration entropies of hydrophobic, polar, and ionic solutes in the framework of the Langevin dipoles solvation model

Article Abstract:

Research is presented using a computational approach within a Langevin dipoles solution model to determine the entropies of transfer of molecules from the gas phase to aqueous solution.

Models, Hydration, Rehydration solutions, Molecules, Thermodynamics, Solvation

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