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Van der Waals volume fragmental constants

✍ Scribed by Ioan Motoc; Garland R. Marshall

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 430 KB
Volume: 116
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80195-0

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✦ Synopsis

Van der Waals (vdW) votum= (v~_~f of 117 md~lar fragments (X) h ave been calculated by numerical integgtion of the van der W&s envelope using the hard-sphere appro z&nation. standard geometries, and effective atomic van der Waals radii which were determined by comparison of their effects on the predicted sterically allowed conformations of peptides with observed crystal structures. vdW volume fragmental constants give accurate estimates of molecular. vdW voIume as sum of appropriate VW_+

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