Minimum cross-sectional diameter: Calculating when molecules may not fit through a biological membrane

Autor:	J. Vincent Nabholz, Gordon G. Cash
Rok vydání:	2002
Předmět:	Chemistry Health Toxicology and Mutagenesis Biological membrane Nanotechnology Energy minimization Effective diameter law.invention Aquatic organisms Computational physics symbols.namesake law symbols Environmental Chemistry Molecule Cartesian coordinate system Van der Waals radius Minification
Zdroj:	Environmental Toxicology and Chemistry. 21:2095-2098
ISSN:	1552-8618 0730-7268
DOI:	10.1002/etc.5620211012
Popis:	Some compounds that are predicted to be toxic to aquatic organisms instead show no toxicity. In some cases, this phenomenon occurs because the molecules are too large physically to pass through biological membranes, at least by passive transport. The size of the smallest circle through which a molecule can pass is called its minimum effective cross-sectional diameter. Until now, no method has been generally available for determining this parameter. Here, we present such a method, based on vector analysis, that produces results in seconds or minutes, even for relatively large molecules, on a desktop computer. The only input required is the Cartesian coordinates and van der Waals radii of the constituent atoms. The gas-phase, energy-minimized structure is used as an approximation, because to our knowledge, no practical means of experimentally measuring an effective diameter in solution is currently available.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a14f37dc577a963e81c356bd81ec9b5e https://doi.org/10.1002/etc.5620211012 Zobrazit plný text záznamu Plný text