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Molecular Structure, Conformational Analysis, and Structure−Activity Studies of Dendrotoxin and Its Homologues Using Molecular Mechanics and Molecular Dynamics Techniques

✍ Scribed by Swaminathan, Panchanadam; Hariharan, Meena; Murali, Ramachandran; Singh, Chandra U.


Book ID
125950864
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
587 KB
Volume
39
Category
Article
ISSN
0022-2623

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A new molecular mechanics MM3 force field has been developed based on various experimental data as well as ab initio calculations. Computergenerated molecular structures and energy values were compared with experimentally determined data. The acyl halides studied were formyl halides, acetyl halides,