CAT

CAT constructs composite chemical compounds by attaching ligands to scaffolds to generate initial structures for quantum chemical calculations and classical force field-based simulations.

Key Features:

• Automated Construction: Automates assembly of composite compounds supporting organic, inorganic, and hybrid organic-inorganic materials.
• Functionalization Support: Attaches ligands to predefined scaffolds via user-defined anchoring sites on both scaffold and ligand.
• Optimization for Steric Interactions: Pre-optimizes ligand conformations favoring linearity to minimize steric clashes during multiple attachments.
• Versatile Output Formats: Exports resultant structures in formats suitable for quantum chemical calculations and classical force field-based simulations.

Scientific Applications:

• Material Design: Enables construction of tailored molecular architectures for design and simulation of novel materials.
• Computational Chemistry: Provides accurate initial structures for electronic structure calculations and force field simulations.
• Nanotechnology Research: Supports functionalization workflows for nanoscale systems where precise ligand placement is required.

Methodology:

Defines anchoring sites on scaffolds and ligands, pre-optimizes ligand conformations toward linear geometries, assembles ligands onto scaffolds while minimizing steric interactions, and writes output structures in formats for quantum chemical calculations or classical force field-based simulations.