3D molecular lipophilicity potential profiles: a new tool in molecular modeling

Autor:	P. Furet, A. Sele, N. C. Cohen
Rok vydání:	1988
Předmět:	Molecular model Stereochemistry Chemistry Biophysics Representation (systemics) Van der Waals surface Probability density function Function (mathematics) Biochemistry symbols.namesake Lipophilicity symbols Molecule Biological system
Zdroj:	Journal of Molecular Graphics. 6:182-189
ISSN:	0263-7855
DOI:	10.1016/s0263-7855(98)80001-5
Popis:	This paper proposes a three-dimensional molecular representation visualizing in the same frame the hydrophobic and geometric properties of a molecule. Based on the concept of molecular lipophilicity potential, the representation consists of the variations of a probability function PF displayed on the molecular van der Waals surface. The values taken by this function reflect the degree of lipophilicity or hydrophilicity of the different parts of the molecule. The utility of the new representation is illustrated by a study of the common amino-acid residue hydrophobicity. The results obtained suggest that this approach has the potential to become a useful tool in areas such as molecular modeling and drug design, where molecular properties are considered in a 3D perspective.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8512a8ab63b22d8381aadc8166f1981f https://doi.org/10.1016/s0263-7855(98)80001-5 Zobrazit plný text záznamu