Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor

Ioan Motoc; G. R. Marshall; R. A. Dammkoehler; J. Labanowski

doi:10.1515/zna-1985-1106

Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor

Ioan Motoc
, G. R. Marshall
, R. A. Dammkoehler
, J. Labanowski

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α)], where OV and NOV represent the overlapping and, respectively, the non-overlapping van der Waals volumes of the molecules α and β superimposed according to appropriate criteria.

Original language	English
Pages (from-to)	1108-1113
Number of pages	6
Journal	Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume	40
Issue number	11
DOIs	https://doi.org/10.1515/zna-1985-1106
State	Published - Nov 1 1985

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10.1515/zna-1985-1106

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title = "Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor",

abstract = "The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α)], where OV and NOV represent the overlapping and, respectively, the non-overlapping van der Waals volumes of the molecules α and β superimposed according to appropriate criteria.",

author = "Ioan Motoc and Marshall, \{G. R.\} and Dammkoehler, \{R. A.\} and J. Labanowski",

note = "Funding Information: This work was supported by NIH grant GM24483.",

year = "1985",

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AU - Motoc, Ioan

AU - Marshall, G. R.

AU - Dammkoehler, R. A.

AU - Labanowski, J.

N1 - Funding Information: This work was supported by NIH grant GM24483.

PY - 1985/11/1

Y1 - 1985/11/1

N2 - The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α)], where OV and NOV represent the overlapping and, respectively, the non-overlapping van der Waals volumes of the molecules α and β superimposed according to appropriate criteria.

AB - The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α)], where OV and NOV represent the overlapping and, respectively, the non-overlapping van der Waals volumes of the molecules α and β superimposed according to appropriate criteria.

UR - https://www.scopus.com/pages/publications/0346165766

U2 - 10.1515/zna-1985-1106

DO - 10.1515/zna-1985-1106

M3 - Article

AN - SCOPUS:0346165766

SN - 0932-0784

VL - 40

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JO - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

JF - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

IS - 11

ER -

Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor

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