The potential energy surfaces of four cyclic alkanes have been examined using molecular mechanics, semiempirical, and ab initio methods to determine if they produce mutually consistent results and investigate the source of any errors between the methods. The C5 -CR cyclic alkanes were chosen since t
Conformational Analysis of Tetracycline using Molecular Mechanical and Semiempirical MO-Calculations
β Scribed by Harald Lanig; Maik Gottschalk; Siegfried Schneider; Timothy Clark
- Book ID
- 106240786
- Publisher
- Springer-Verlag
- Year
- 1999
- Tongue
- English
- Weight
- 558 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1610-2940
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π SIMILAR VOLUMES
From the Ph. D. thesis of M . N . [l]. We call diepoxides 'open-chain' diepoxides, if they are not part of a larger ring system.
PM3 calculations of molecular vibrational frequencies are reported for 61 molecules. All techniques were applied to both well-behaved and badly behaved systems. Overall, MIND0/3 and MNDO were found to contain rather large errors whereas AM1 and PM3 were relatively accurate. Since no technique does w
The recently reported Random Incremental Pulse Search (RIPS) technique has been used to probe the conformational energy surface of cyclononane. The stochastic method permits searching of the potential energy surface for all minimum-energy conformations. The search located all previously reported str