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MESHI: a new library of Java classes for molecular modeling.

Nir Kalisman1, Ami Levi, Tetyana Maximova

  • 1Department of Computer Science, Ben-Gurion University, Beer-Sheva, Israel.

Bioinformatics (Oxford, England)
|August 18, 2005
PubMed
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We developed MESHI, a new molecular modeling suite using a strictly object-oriented approach in Java. This software aims to simplify the development of molecular modeling applications by providing a comprehensive library of classes.

Area of Science:

  • Computational chemistry
  • Software engineering

Background:

  • Molecular modeling software development faces challenges in translating ideas into functional applications.
  • A modular and object-oriented approach can mitigate these challenges.

Purpose of the Study:

  • To introduce MESHI, a novel molecular modeling suite designed with a strictly object-oriented paradigm.
  • To provide a comprehensive and extendable library for molecular modeling components.

Main Methods:

  • Developed MESHI using Java, emphasizing a modular and object-oriented design.
  • Created a library of classes for essential molecular modeling elements: molecular structures, geometry, energy functions, and optimization algorithms.

Main Results:

  • MESHI offers an extendable class library for core molecular modeling functionalities.

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  • The software architecture facilitates easier development and adaptation of molecular modeling tools.

    • Conclusions:

    • The object-oriented design of MESHI simplifies the development of molecular modeling software.
    • MESHI provides a robust foundation for creating and extending molecular modeling applications.