6533b85ffe1ef96bd12c1b1a
RESEARCH PRODUCT
Vectorized ‘‘TOPO’’ Program for the Theoretical Simulation of Molecular Shape
Enrique OrtíFrancisco TorrensJosé Sánchez-marínsubject
Surface (mathematics)PhysicsMolecular modelbusiness.industryComputingMethodologies_IMAGEPROCESSINGANDCOMPUTERVISIONElectrostaticsBiochemistryFractal dimensionSet (abstract data type)FractalArtificial intelligenceBiological systembusinessRealization (systems)Topology (chemistry)ComputingMethodologies_COMPUTERGRAPHICSdescription
The TOPO program for theoretical simulation of molecular shape is presented here. Molecular shape is characterized by a set of electrostatic and geometrical descriptors and topological indices including the fractal dimension of the accessible surface. An atom-atom analysis of all descriptors has been implemented. The program has been adapted for the realization of high-performance computing. Results are reported for porphine and phthalocyanine molecules.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1991-01-01 | AIP Conference Proceedings |