Theoretical study of the enol imine <-> enaminone tautomeric equilibrium in organic solvents

Article Abstract:

Density functional theory (B3LYP) and ab initio (MP2) methods in the 1EF _PCM polarizable continuum dielectric solvent approximation were used to investigate the tautomeric equilibrium (phenol-quinone, iminoenol-enaminone) of the 1-hydroxy-2-naphthaldehyde Schiff base (2-phenyliminomethyl-napthalen-1-ol), 1HA/1HK. Use of CHELPG charges in FEP/MC simulations revealed to be superior in comparison with the use of the RESP charge set.

Usage, Density functionals, Density functional theory, Schiff bases, Report, Tautomers, Enols

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Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling

Article Abstract:

The CHARMM19 force field with an implicit solvation model is used for calculating the pathways corresponding to the conformational change in nitrogen regulatory protein C. The pathways with largest contribution to the phenomenological two-state rate constants have displayed a number of structural features.

Science & research, Industrial Gas Manufacturing, Industrial gases, Nitrogen, Research, Analysis, Phosphorylation, Nitrogen (Chemical element), Solvation, Protein C, Structure

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