Journal of Physical Chemistry B, Vol.104, No.5, 1108-1114, 2000
Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair
Empirical force fields for minimum searching in the tryptophan-histidine intermolecular energy surface were used. Fourteen principal minima were identified. For each of these structures the intermolecular energies were computed by using single point correlated ab initio calculation with a split valence and a correlation consistent valence double-zeta basis set. The force field determined complexes have much larger correlated ab initio stabilization energy than those reported in previous studies where a purely ab initio search method was used. The largest stabilization energy was found for a T-shaped complex stabilized by a NH ... N hydrogen bond. Stacked structures with superimposed and parallel-displaced imidazole rings were also found to be very stable.
Keywords:ELECTRON-CORRELATED CALCULATIONS;CHEMICAL METHODS AM1;NUCLEIC-ACID BASES;HARTREE-FOCK;DNA BASES;PROTEINS;INDOLE;PARAMETERS;MODELS;CHARMM