Conserved patterns in backbone torsional changes allow for single base flipping from duplex DNA with minimal distortion of the Double helix

Article Abstract:

The structural analysis of umbrella sampling molecular dynamics (MD) simulations of base flipping has indicated that the localized distortion of DNA during base flipping involves changes in multiple torsions in the vicinity of the flipping base. The MD simulation results have supported the prediction of compensating distortions on opposite sides of the flipping base, while indicating that the backbone torsion changes involved are not simple pairwise correlations.

Science & research, Research, DNA repair, Molecular dynamics, Structure

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Thermodynamic properties of weak acids involved in enzyme-catalyzed reactions

Article Abstract:

The pKs that determine the pH dependencies of the standard transformed thermodynamic properties of biochemical reactants are described. The database BasicBiochemData3 has made it possible to calculate 82 pKs of 60 reactants as functions of ionic strength at 298.15 K.

Thermal properties, Thermodynamics, Catalysis

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