Van der Waals volume fragmental constants

Ioan Motoc; Garland R. Marshall

doi:10.1016/0009-2614(85)80195-0

Van der Waals volume fragmental constants

Ioan Motoc, Garland R. Marshall

Research output: Contribution to journal › Article

49 Scopus citations

Abstract

Van der Waals (vdW) volumes (V_w,x) of 117 molecular fragments (X) have been calculated by numerical integration of the van der Waals envelope using the hard-sphere approximation, 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 volume as sum of approximate V_w,xs.

Original language	English
Pages (from-to)	415-419
Number of pages	5
Journal	Chemical Physics Letters
Volume	116
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(85)80195-0
State	Published - May 17 1985

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Motoc, I., & Marshall, G. R. (1985). Van der Waals volume fragmental constants. Chemical Physics Letters, 116(5), 415-419. https://doi.org/10.1016/0009-2614(85)80195-0

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