The Journal of Physical Chemistry B · 2000 · 33 citations · 32 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistrySupramolecular ChemistryIntermolecular ForcesMolecular DynamicsMolecular InteractionsMolecular ThermodynamicsSolvation EffectsSolvation TheoryFree Energy ChangesHydration Free EnergyMacromolecular Complex FormationMolecular Dynamics Of ComplexesSolvent Effects On Conformational StabilityThermodynamic IntegrationVan Der Waals ForcesVan Der Waals Interactions
The conformation of the methylene blue (MB)−guanine (GUA) complex in water was investigated by molecular dynamics simulation. It was found that the T-shaped vacuo stable conformation becomes unstable in water and turns into a well-defined stacked conformation. The free energy of the complex formation was determined by the thermodynamic integration method and found equal to −7.2 ± 0.2 kcal/mol. The variation of the hydration energy upon complexation was found to be positive (about 14 kcal/mol), being compensated by the solute−solute interaction energy (about −21 kcal/mol). The main contribution to this solute−solute interaction energy arises from the van der Waals forces (about −14 kcal/mol).
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