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 › peer-review

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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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title = "Van der Waals volume fragmental constants",

abstract = "Van der Waals (vdW) volumes (Vw,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 Vw,xs.",

author = "Ioan Motoc and Marshall, \{Garland R.\}",

note = "Funding Information: This work was supported by NIH Grant GM244.83.",

year = "1985",

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doi = "10.1016/0009-2614(85)80195-0",

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AU - Motoc, Ioan

AU - Marshall, Garland R.

N1 - Funding Information: This work was supported by NIH Grant GM244.83.

PY - 1985/5/17

Y1 - 1985/5/17

N2 - Van der Waals (vdW) volumes (Vw,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 Vw,xs.

AB - Van der Waals (vdW) volumes (Vw,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 Vw,xs.

UR - https://www.scopus.com/pages/publications/0001352919

U2 - 10.1016/0009-2614(85)80195-0

DO - 10.1016/0009-2614(85)80195-0

M3 - Article

AN - SCOPUS:0001352919

SN - 0009-2614

VL - 116

SP - 415

EP - 419

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

Van der Waals volume fragmental constants

Abstract

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