Title :
Fractals for hybrid orbitals in protein models
Author :
Torrens, Franciso ; Sánchez-Marín, José ; Nebot-Gil, Ignacio
Author_Institution :
Dept. de Quimica Fisica, Valencia Univ., Spain
Abstract :
The concept of fractal has been applied to a number of properties of proteins. The structure and shape of the polypeptide chain of proteins are determined by the hybridized states of atomic orbitals in the molecular chain. The fractal dimension in the range of short distances (1-10 Å) of the tertiary structures of some proteins covering various structural classes of protein molecules have been analyzed and compared with a Gaussian chain. The interpretation is given in terms of steric repulsion. The calculated s ratio in the spn hybrid orbitals is computed from the fractal dimension. A mean value of about 0.29 predicts sp2.46 hybrid orbitals, half-way between planar sp2 orbitals and tetrahedral sp3 hydrids. The β proteins are distinguished quantitatively from other classes. They show a higher s ratio (about 0.32) which predicts about sp 2.1 hybrid orbitals, very similar to planar sp2 orbitals
Keywords :
atomic structure; biology computing; fractals; geometry; proteins; Gaussian chain; atomic orbitals; fractals; hybrid orbitals; molecular chain; planar orbitals; polypeptide chain; protein models; protein molecules; short distances; steric repulsion; tertiary structures; Atomic measurements; Data mining; Extraterrestrial measurements; Fractals; Geometry; Information analysis; Orbital calculations; Proteins; Shape; Spine;
Conference_Titel :
Information Technology Applications in Biomedicine, 1998. ITAB 98. Proceedings. 1998 IEEE International Conference on
Conference_Location :
Washington, DC
Print_ISBN :
0-7803-4973-3
DOI :
10.1109/ITAB.1998.674671