TY - JOUR
T1 - Van der Waals volume fragmental constants
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 - http://www.scopus.com/inward/record.url?scp=0001352919&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(85)80195-0
DO - 10.1016/0009-2614(85)80195-0
M3 - Article
AN - SCOPUS:0001352919
VL - 116
SP - 415
EP - 419
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5
ER -