Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins
نویسندگان
چکیده
Retinal proteins are excellent systems for understanding essential physiological processes such as signal transduction and ion pumping. Although the conjugated polyene system of the retinal chromophore is best described with quantum mechanics, simulations of the long-timescale dynamics of a retinal protein in its physiological, flexible, lipid-membrane environment can only be performed at the classical mechanical level. Torsional energy barriers are a critical ingredient of the classical force-field parameters. Here we review briefly current retinal force fields and discuss new quantum mechanical computations to assess how the retinal Schiff base model and the approach used to derive the force-field parameters may influence the torsional potentials.
منابع مشابه
Study of Photoisomerization in Cis-Retinal as a Natural Photo Switch in Vision Using Density Functional Theory
In the present study, theoretical chemical reactivates Photo isomerization in Cis-Retinal as a Natural Photo switch in Vision. DFT hybrid functional, B3LYP and, post-HF method, were the theoretical methods applied utilizing G09 software. 6-31G+ (d,p) basis set employed for structural optimizations, and single point computations performed using B3LYP/6-31G+(d,p). The isomers cis molecule retinal...
متن کاملStudy of Photoisomerization in Cis-Retinal as a Natural Photo Switch in Vision Using Density Functional Theory
In the present study, theoretical chemical reactivates Photo isomerization in Cis-Retinal as a Natural Photo switch in Vision. DFT hybrid functional, B3LYP and, post-HF method, were the theoretical methods applied utilizing G09 software. 6-31G+ (d,p) basis set employed for structural optimizations, and single point computations performed using B3LYP/6-31G+(d,p). The isomers cis molecule retinal...
متن کاملA quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles)
The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. All computations were carried out in gas phase attemperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the groundstate of the mol...
متن کاملExtracting Vessel Centerlines From Retinal Images Using Topographical Properties and Directional Filters
In this paper we consider the problem of blood vessel segmentation in retinal images. After enhancing the retinal image we use green channel of images for segmentation as it provides better discrimination between vessels and background. We consider the negative of retinal green channel image as a topographical surface and extract ridge points on this surface. The points with this property are l...
متن کاملAN ANALYTICAL SOLUTION FOR DIFFUSION AND NONLINEAR UPTAKE OF OXYGEN IN THE RETINA
A simple mathematical model of steady state oxygen distribution subject to diffusive transport and non- linear uptake in a retinal cylinder has been developed. The approximate analytical solution to a reaction- diffusion equation are obtained by using series expansions. The computational results for the scaled variables are presented through graphs. The effect of the important parameters (1) d...
متن کامل