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MEPSIM: a computational package for analysis and comparison of molecular electrostatic potentials

F Sanz1, F Manaut, J Rodríguez

  • 1Institut Municipal d'Investigació Mèdica, Facultat de Medicina (U.A.B.), Barcelona, Spain.

Journal of Computer-Aided Molecular Design
|June 1, 1993
PubMed
Summary

MEPSIM is a computational system for analyzing molecular electrostatic potential (MEP) distributions. It offers tools for calculating MEP values, identifying MEP minima, and comparing MEP similarities between molecules, aiding in molecular structure and interaction studies.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Cheminformatics

Background:

  • Molecular electrostatic potential (MEP) distributions are crucial for understanding molecular interactions and reactivity.
  • Existing computational tools may lack integrated functionalities for comprehensive MEP analysis and comparison.

Purpose of the Study:

  • To introduce MEPSIM, a computational system designed for integrated computation, analysis, and comparison of molecular electrostatic potential distributions.
  • To present the various modules within MEPSIM and their specific applications in molecular electrostatic potential analysis.

Main Methods:

  • MEPSIM integrates modules for calculating MEP values on defined grids (MEPPLA).
  • It includes automated identification of MEP minima and their geometric relationships (MEPMIN).

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  • MEPSIM facilitates similarity comparisons between MEP distributions, considering positional and conformational flexibility (MEPCOMP, MEPCONF, MEPPAR).

    • Main Results:

    • The system provides tools for generating MEP maps and analyzing MEP minima with detailed geometrical data.
    • MEPSIM enables quantitative comparison of MEP similarities between molecules, including specialized analysis for planar systems like aromatic rings.
    • The software supports various wavefunction computation approaches and integrates with external programs like GAUSSIAN and AMPAC/MOPAC.

    Conclusions:

    • MEPSIM offers a comprehensive and integrated computational environment for molecular electrostatic potential analysis.
    • Its modular design and user-friendly interface simplify complex MEP computations and comparisons, supporting research in molecular interactions and drug design.