ABEEM Solver

ABEEM Solver calculates partial atomic charges in small organic and drug-like molecules using electronegativity equalization methods (EEM and ABEEM) grounded in density functional theory as a rapid alternative to ab initio quantum-mechanical calculations.

Key Features:

• Equalization methods (EEM and ABEEM): Implements the EEM and ABEEM electronegativity equalization approaches for computing partial atomic charges.
• ABEEM (DFT-based): ABEEM applies density functional theory principles to equalize atomic electronegativity and derive charge distributions.
• WIRS parallel algorithm: Uses the Weighted Irreducible Subspace (WIRS) algorithm to accelerate the matrix reduction step, which is the most time-intensive part of the calculation.
• Parallel execution via PVM: Supports parallel computing using Parallel Virtual Machine (PVM) to utilize multiple processors for computation.

Scientific Applications:

• Drug Design: Provides partial atomic charges that inform atomic-level interaction modeling relevant to rational drug design and optimization.
• Molecular Modeling: Supplies electrostatic charge information used in molecular geometry, conformation, and reactivity studies.
• Quantum Chemistry Research: Facilitates studies of charge distribution, electronic properties, and reaction mechanisms in small organic molecules.

Methodology:

Employs EEM and ABEEM electronegativity equalization methods grounded in density functional theory, applies the WIRS algorithm for matrix reduction, and supports parallel execution via PVM.