Recent Developments in Molecular Graphics

Abstract

Through their considerable versatility, molecular graphics techniques have become the indispensable complement of experimental chemical and biological tools. The construction, representation and manipulation of computerized molecular models using graphics systems is indeed employed in numerous applications ranging from drug design to protein engineering, the search for novel catalysts, etc. This paper presents several developments we have recently achieved in the following areas: (i) representation of molecular surfaces as 3D solid models, with simultaneous clipping of the envelope allowing to visualize the structural model; (ii) evaluation of intermolecular interaction energies for organometallics using a new theoretical model, which leads to a color-coded reactivity index representable both on dot surfaces and solid models. This latter application is particularly useful for understanding and predicting organometallic reactivity, as exemplified by several applications emphasizing the increasing importance of this new area of computer-assisted chemistry.