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.

Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair / FRANCESCO LUIGI GERVASIO; PIERO PROCACCI; GIANNI CARDINI; ANTONIO GUARNA; ALESSANDRO GIOLITTI; V. SCHETTINO. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 104:(2000), pp. 1108-1114. [10.1021/jp992208g]

Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair

GERVASIO, FRANCESCO LUIGI;PROCACCI, PIERO;CARDINI, GIANNI;GUARNA, ANTONIO;SCHETTINO, VINCENZO
2000

Abstract

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.
2000
104
1108
1114
FRANCESCO LUIGI GERVASIO; PIERO PROCACCI; GIANNI CARDINI; ANTONIO GUARNA; ALESSANDRO GIOLITTI; V. SCHETTINO
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/311535
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