EEM Solver

EEM Solver computes partial atomic charges in small organic and drug-like molecules using the Equalization of Electronegativity (EEM) method grounded in Density Functional Theory (DFT).

Key Features:

• EEM implementation: Implements the Equalization of Electronegativity (EEM) method to compute partial atomic charges for small organic and drug-like molecules.
• DFT grounding and QM comparison: Uses principles grounded in Density Functional Theory (DFT) and serves as a faster alternative to ab initio quantum mechanics (QM) methods for charge distribution.
• Matrix reduction via WIRS: Employs the WIRS (Weighted Iterative Reduction Scheme) algorithm to perform matrix reduction on the equation system generated by the method.
• Parallelization with PVM: Integrates the matrix reduction and computation into a parallel computing environment using the Parallel Virtual Machine (PVM) framework to improve multi-processor performance and support high-throughput calculations.

Scientific Applications:

• Computational chemistry: Provides partial atomic charges used in molecular modeling, simulation, and analysis of molecular interactions.
• Drug design: Supplies charge distributions for small organic and drug-like molecules to inform ligand design and optimization.
• Prediction of molecular behavior: Supports prediction of interaction potentials and reactivity relevant to biochemical processes and molecular properties.

Methodology:

Implements the EEM method (Equalization of Electronegativity) grounded in DFT, performs matrix reduction of the generated equation system using the WIRS algorithm, and parallelizes computations using the Parallel Virtual Machine (PVM) framework.