Computational Study of Amino Acids, Order to Simulation of Membrane Protein Channels Using by Theoretical Methods

The importance of ionic channels is due to the passage of ions across the cell membrane which is based on electrochemical gradients. The structure of ionic channels often includes one or several central cores which makes up the pore. The direct electron transfer between the enzyme and unmodified electrode is usually prohibited due to shielding of the redox active sites by the protein shells. In this paper, we have studies the stability of C60-amino acids clusters using by semi-empirical method and investigation of vi-brational frequencies and electrical properties. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/3542

Estimation of Vibrational Energy Levels of Diatomic Molecules (CN, CO and CS) Using Numerov Algorithm and Comparison with the Empirical Values

Abstract: A general potential function which is suitable for all bound electronic states of all diatomic molecules has not been yet found, and in CN, CO andCS molecules as well. By comparisons with the experimental values, the potential function that more accurately describe the vibrations of these molecules is found. This work investigates the best-estimated vibrational energy levels of diatomic molecules observed in comets, which is in the best agreement with the empirical vibrational energies. Through this comparison, the best empirical potential function is offered which could be helpful in numerical and computer-based estimations. Empirical potential functions are listed and used to solve nuclear Schrodinger equation for some diatomic molecules namely CN, CO and CS, such as Morse, Rydberg, Lippincott, Frost-Musulin, Linnett, Poschl-Teller, Varshni and Hulburt-Hirshfelder are chosen to find the vibrational energy levels. Numerov algorithm has been employed for carrying out the calculations. The test is set, according to the ground state of the prementioned molecules. The ground state of CN is X 2 å + , and for CO and CS is X 1 L229\f"Symbol"\s10 + . A detailed study of the performance of the empirical potential energy functions has been carried out by comparing them with the Rydberg-Klein-Rees potential energy curves for a ground electronic state of various diatomic molecules. Further, by employing the above potential energy functions, the Schrodinger nuclear equation has been solved for the vibrational energy levels, G(v), and the vibrational wave functions, ψ v . By comparisons with the experimental values, the potential function that more accurately describe the vibrations of CN, CO and CS molecules are found. Through the studies of this paper, which is mentioned as the estimation of the dissociation energies (D e ), the employed D e for CN is 7.788 eV, and for CO and CS are 11.064 and 7.354 eV respectively; those are in good agreement with the literature values. Through Numerov -based estimations, it could be concluded that the five parameter HulbertHirschfelder (H-H) empirical potential function is the best way to describe the vibrational energy levels of CN, CO and CS molecules

Factors Affecting Success and Failure of Producers Co-ops in Ardabil Province

This study, conducted in Ardabil Province in 2007, is an attempt to make known thorough a holistic approach those personal, behavioral, organizational and structural factors that are responsible for failures in co-operatives. The universe constituted of 521 members from 173 co-operatives both active and dormant. Also, descriptive statistics, diagnostic analysis, and regression analysis were used for data analysis. Results obtained from diagnostic analysis well revealed that independent variables, including level of participation, satisfaction with the co-op’s performance, collaboration, sympathy, satisfaction with the Board, accountability, interest of members in their own co-op, confidence, manner of managing, emotional relations, and justifiability of the members are all involved in the co-op’s success. Also, findings from regression analysis indicated that some other variables, including participation, easy marketing, using technology, social capital, family participation and high-priced inputs are responsible for bath success and failure. Accordingly some recommendations are made: reinforcing social capital and common norms in co-ops; making activities clear; providing co-ops with management training; creating consultative and monitoring units for providing scientific and technical services; initiating and developing a master plan for marketing processes; establishing marketing co-ops; creating effective linkages among co-ops for product marketing; offering mutual financial, technical and information services; and organizing modular training courses for the educated staff working in co-operative departments at provincial level