A comparison of conformational energies calculated by molecular mechanics (MM2(85), Sybyl 5.1, Sybyl 5.21, and ChemX) and semiempirical (AM1 and PM3) methods

Author:

Gundertofte Klaus,Palm Jonas,Pettersson Ingrid,Stamvik Anders

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference82 articles.

1. Validation of the general purpose tripos 5.2 force field

2. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

3. AM1 calculations of rotation around essential single bonds and preferred conformations in conjugated molecules

4. and Molecular Mechanics, American Chemical Society, Washington, DC, 1982, (The MM2/MMP2 programs are available from the Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN 47405 and from Molecular Design Ltd., 2132 Farallon Drive, San Leandro, CA 94577.).

5. The MMP2 calculational method

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