Standard Article

Molecular Mechanics Calculations

Amino, Nitroso, Nitro and Related Groups (1996)

  1. Pinchas Aped1,
  2. Hanoch Senderowitz2

Published Online: 15 DEC 2009

DOI: 10.1002/9780470682531.pat0071

Patai's Chemistry of Functional Groups

Patai's Chemistry of Functional Groups

How to Cite

Aped, P. and Senderowitz, H. 2009. Molecular Mechanics Calculations. Patai's Chemistry of Functional Groups. .

Author Information

  1. 1

    Bar-Ilan University, Department of Chemistry, Israel

  2. 2

    Columbia University, Department of Chemistry, New York, NY, USA

Publication History

  1. Published Online: 15 DEC 2009

Abstract

  • 1
    Introduction
  • 2
    Development of the Computational Model
  • 3
    Application of the Computational Model
  • 4
    Acknowledgment

Keywords:

  • molecular mechanics calculations;
  • computational model development;
  • molecular mechanics;
  • MM3 potential functions;
  • four-membered and five-membered rings - energetic comparison;
  • MM2, MM3, AMBER;
  • chemical reaction mechanisms;
  • energetic material heat of formation and density calculations