In this exploratory study, the methods of molecular dynamics and Brownian dynamics have been used to investigate the dynamics of ring formation in a simple, idealised, flexible molecule. Particular attention has been paid to the formation and persistence of the bond responsible for ring closure. The
β¦ LIBER β¦
A few critical aspects of molecular superimposition of flexible organic molecules
β Scribed by ArupK. Ghose; AdiM. Treasurywala; MargaretE. Logan; Roben Wahl; Bruce Tomczuk; Rahm Goswami; EdwardP. Jaeger
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 133 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0263-7855
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A nonanalytical procedure is proposed to calculate the surface area and cross-sectional areas of molecules. Results are reviewed for about 70 species comprising alkanes, acyclic and cyclic, alkyl halides, and alcohols. By regression analysis, relationships are detected between surface areas or segme