Artículos de revistas
Calculation Of Molecular Surface Area With Numerical Factors
Registro en:
Computers And Chemistry. , v. 16, n. 4, p. 277 - 284, 1992.
978485
10.1016/0097-8485(92)80047-4
2-s2.0-33748877297
Autor
Gaudio A.C.
Takahata Y.
Institución
Resumen
A simple method for the calculation of molecular surface area of small as well as large molecules is presented. The method is based on Higo & Go algorithm [J. Comput. Chem. 10, 376 (1989)] for the supermolecular volume and surface area calculations. We have verified that the average molecular surface area which intercepts the cubes located at the atomic sphere surface is linearly proportional to the side area of the cubes. We determined the proportionality factors and tested them in a system with analytically known surface area and some hydro-carbon and alcohol molecules. Good correlations between calculated surface area and log(S), where S is the aqueous molar solubility of the hydrocarbons and alcohols, have been obtained. © 1992. 16 4 277 284 Amidon, Yalkowsky, Leung, (1974) J. Pharm. Sci., 63, p. 1858 Amidon, Yalkowsky, Anik, Valvani, (1975) J. Phys. Chem., 79, p. 2239 Camilleri, Watts, Boraston, (1988) J. Chem. Soc., p. 1699. , Perkin Trans. II Dewar, Zoebisch, Healy, Stewart, (1985) J. Am. Chem. Soc., 107, p. 3902 Doucette, Andren, (1987) Environ. Sci. Technol., 21, p. 821 Dunn, III, Koehler, Grigoras, (1987) J. Med. Chem., 30, p. 1121 Hermann, (1972) J. Phys. Chem., 76, p. 2754 Higo, Go, Algorithm for rapid calculation of excluded volume of large molecules (1989) Journal of Computational Chemistry, 10, p. 376 Karfunkel, Eyraud, An algorithm for the representation and computation of supermolecular surfaces and volumes (1989) Journal of Computational Chemistry, 10, p. 628 Langmuir, (1925) Colloid. Symp. Monograph, 3, p. 48 Pauling, (1960) The Nature of Chemical Bond, p. 260. , Cornell University Press, New York Pearlman, (1981) Quantum Chem. Progr. Exch. Bull., 1, p. 15 Richmond, (1984) J. Mol. Biol., 178, p. 63 Silla, Pascaul-Ahuir, GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set (1990) Journal of Computational Chemistry, 11, p. 1047 Stewart, (1990) J. Comp.-Aid. Mol. Des., 4, p. 1 Sutton, (1965) Table of Interatomic Distance, , Supplement. Chemical Society, London Valvani, Yalkowsky, Amidon, (1976) J. Phys. Chem., 80, p. 829 Yalkowsky, Valvani, (1976) J. Med. Chem., 19, p. 727