CalcUS

CalcUS enables execution, management, and analysis of quantum mechanical calculations to support computational chemistry research and molecular simulations.

Key Features:

• Calculation workflow: Preparation, submission, and post-processing analysis of quantum chemical calculations.
• Software integration: Interoperability with multiple quantum chemistry software packages and algorithms for running calculations and collecting results.
• Infrastructure support: Platform-level support for executing and coordinating external computational chemistry packages and workflows.
• Advanced methodologies support: Facilitation of advanced quantum chemistry methodologies for simulations and analyses.

Scientific Applications:

• Drug discovery: Enables quantum-level simulations and analyses relevant to drug discovery.
• Materials science: Supports quantum chemical simulations for materials characterization and design.
• Molecular biology: Facilitates quantum chemical analyses applicable to biomolecular systems.

Methodology:

Preparation, submission, execution, and analysis of quantum mechanical calculations with integration to external quantum chemistry software and algorithms.