Cl-π interactions in protein-ligand complexes

A theoretical study on halogen-π interactions: X-C2-Y…C8H8 complexes

M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

Additivity of Cation-π Interactions: An ab Initio Computational Study on π-Cation-π Sandwich Complexes

Center for Drug DiscoVery and Design, State Key Laboratory of New Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes of Biological Sciences, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai, 201203, P. R. China, Technology Centre for Life Sciences, Singapore Polytechnic, 500 DoVer Road, Singapore 139651, Department of Neurobiology, Weizmann Institute of Science...

Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y- Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br).

A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F) has been carried out by means of MP2/aug'-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y- (Y = Cl and Br) have been analyzed. Geometric, energetic and electronic aspects of the complexes have been taken into account. All the parameters analyzed provide a clear indication of favo...

Databases for protein-ligand complexes.

Recent advances in experimental techniques have led to an enormous explosion of available data about protein-ligand complexes. To exploit the information that is hidden in these large data, collection tools for managing and accessing huge data collections are needed. This paper discusses databases for protein-ligand data which are accessible via the World Wide Web. A strong focus is placed on t...

Protein Ligand Interactions