NEEMP

NEEMP parameterizes and validates Electronegativity Equalization Method (EEM) partial atomic charges for computational chemistry, chemoinformatics, and bioinformatics applications.

Key Features:

• EEM parameterization: Implements two parameterization approaches—Linear Regression (LR) for smaller, homogeneous datasets, and Differential Evolution with Local Minimization (DE-MIN) for larger, heterogeneous datasets.
• EEM parameter set validation: Assesses coverage and quality of EEM parameter sets across molecular structures to determine parameter reliability.
• EEM charge calculation: Computes EEM partial atomic charges for molecular systems.

Scientific Applications:

• EEM parameter set development: Generates and validates parameter sets for structural databases used in computational studies.
• Computational modeling and simulations: Provides validated EEM charges to support drug design, molecular dynamics simulations, and other cheminformatics applications.

Methodology:

Uses Linear Regression (LR) and Differential Evolution with Local Minimization (DE-MIN); DE-MIN combines global optimization with local refinement for parameterization, and functionality includes parameter set validation and EEM charge calculation.