The thermodynamics and statistical mechanics of protein folding

The physics of self-organization and complexity is manifested on a variety of biological scales, from large ecosystems to the molecular level. Protein molecules exhibit characteristics of complex systems in terms of their structure, dynamics, and function. Proteins have the extraordinary ability to fold to a specific functional three-dimensional shape, starting from a random coil, in a biologically relevant time. How they accomplish this is one of the secrets of life. In this work, theoretical research into understanding this remarkable behavior is discussed. Thermodynamic and statistical mechanical tools are used in order to investigate the protein folding dynamics and stability. Theoretical analyses of the results from computer simulation of the dynamics of a four-helix bundle show that the excluded volume entropic effects are very important in protein dynamics and crucial for protein stability. The dramatic effects of changing the size of sidechains imply that a strategic placement of amino acid residues with a particular size may be an important consideration in protein engineering. Another investigation deals with modeling protein structural transitions as a phase transition. Using finite size scaling theory, the nature of unfolding transition of a four-helix bundle protein was investigated and critical exponents for the transition were calculated for various hydrophobic strengths in the core. It is found that the order of the transition changes from first to higher order as the strength of the hydrophobic interaction in the core region is significantly increased. Finally, a detailed kinetic and thermodynamic analysis was carried out in a model two-helix bundle. The connection between the structural free-energy landscape and folding kinetics was quantified. I show how simple protein engineering, by changing the hydropathy of a small number of amino acids, can enhance protein folding by significantly changing the free energy landscape so that kinetic traps are removed. The results have general applicability in protein engineering as well as understanding the underlying physical mechanisms of protein folding. ^

Exergoeconomic analysis of solar organic rankine cycle for geothermal air conditioned net zero energy buildings

This study is an attempt at achieving Net Zero Energy Building (NZEB) using a solar Organic Rankine Cycle (ORC) based on exergetic and economic measures. The working fluid, working conditions of the cycle, cycle configuration, and solar collector type are considered the optimization parameters for the solar ORC system. In the first section, a procedure is developed to compare ORC working fluids based on their molecular components, temperature-entropy diagram and fluid effects on the thermal efficiency, net power generated, vapor expansion ratio, and exergy efficiency of the Rankine cycle. Fluids with the best cycle performance are recognized in two different temperature levels within two different categories of fluids: refrigerants and non-refrigerants. Important factors that could lead to irreversibility reduction of the solar ORC are also investigated in this study. In the next section, the system requirements needed to maintain the electricity demand of a geothermal air-conditioned commercial building located in Pensacola of Florida is considered as the criteria to select the optimal components and optimal working condition of the system. The solar collector loop, building, and geothermal air conditioning system are modeled using TRNSYS. Available electricity bills of the building and the 3-week monitoring data on the performance of the geothermal system are employed to calibrate the simulation. The simulation is repeated for Miami and Houston in order to evaluate the effect of the different solar radiations on the system requirements. The final section discusses the exergoeconomic analysis of the ORC system with the optimum performance. Exergoeconomics rests on the philosophy that exergy is the only rational basis for assigning monetary costs to a system’s interactions with its surroundings and to the sources of thermodynamic inefficiencies within it. Exergoeconomic analysis of the optimal ORC system shows that the ratio Rex of the annual exergy loss to the capital cost can be considered a key parameter in optimizing a solar ORC system from the thermodynamic and economic point of view. It also shows that there is a systematic correlation between the exergy loss and capital cost for the investigated solar ORC system.