Calculation of the relative metastabilities of proteins using the CHNOSZ software package

<p>Abstract</p> <p>Background</p> <p>Proteins of various compositions are required by organisms inhabiting different environments. The energetic demands for protein formation are a function of the compositions of proteins as well as geochemical variables including temperature, pressure, oxygen fugacity and pH. The purpose of this study was to explore the dependence of metastable equilibrium states of protein systems on changes in the geochemical variables.</p> <p>Results</p> <p>A software package called CHNOSZ implementing the revised Helgeson-Kirkham-Flowers (HKF) equations of state and group additivity for ionized unfolded aqueous proteins was developed. The program can be used to calculate standard molal Gibbs energies and other thermodynamic properties of reactions and to make chemical speciation and predominance diagrams that represent the metastable equilibrium distributions of proteins. The approach takes account of the chemical affinities of reactions in open systems characterized by the chemical potentials of basis species. The thermodynamic database included with the package permits application of the software to mineral and other inorganic systems as well as systems of proteins or other biomolecules.</p> <p>Conclusion</p> <p>Metastable equilibrium activity diagrams were generated for model cell-surface proteins from archaea and bacteria adapted to growth in environments that differ in temperature and chemical conditions. The predicted metastable equilibrium distributions of the proteins can be compared with the optimal growth temperatures of the organisms and with geochemical variables. The results suggest that a thermodynamic assessment of protein metastability may be useful for integrating bio- and geochemical observations.</p

Zircon coronas around Fe-Ti oxides: A physical reference frame for metamorphic and metasomatic reactions

Ilmenite in coronitic gabbros from the Bamble and Kongsberg sectors, southern Norway, is surrounded by zircons ranging in diameters from a fraction of a micrometer to 10 µm across. The zircons are inert during subsequent metamorphism (amphibolite- to pumpellyite-prehnite facies) and metasomatism (scapolitization and albitization) and can be found as trails in silicates (phlogopite, talc, chlorite, amphibole, albite, and tourmaline) in the altered rocks. The trails link up to form polygons outlining the former oxide grain boundary. This 3-dimensional framework of zircons is used to (a) recognize metasomatic origin of rocks, (b) quantify the mobility of elements during mineral replacement, (c) establish the growth direction of reaction fronts and to identify the reaction mechanism as dissolution-reprecipitation. Zircon coronas on Fe-Ti oxides have been described from a number of terrains and appear to be common in mafic rocks (gabbros and granulites) providing a tool for a better understanding of metasomatic and metamorphic reactions. © Springer-Verlag 2008

Trace elements (REE) and isotopes (O, C, Sr) to characterize the metasomatic fluid sources : evidence from the skarn deposit (Fe, W, Cu) of Traversella (Ivrea, Italy)

The skarn complex of Traversella was formed at the expense of various rock types (calcic hornfels, gneiss, dolomitic marble) occurring in the contact aureole of the dioritic intrusion of Traversella (30±5 Ma). Application of phase equilibria has fixed the temperature of the primary stage of skarn formation between 550° C to 625° C. Similar applications indicate a larger range of temperature (525° C to 300° C) for the secondary stage. The different types of skarn (primary stage) are enriched in REE relative to the corresponding precursor rock (T.R.=126 ppm (protolith) to 228 ppm (inner zone) for the skarn on gneisses; T.R.=14 ppm to 71 ppm for the skarn on calcic hornfelses; T.R.=12 ppm to 200 ppm for the skarn on dolomitic marbles), but all the inner zones of these different types of skarn show a similar REE distribution with a slight LREE fractionation and no Eu anomaly. It is inferred that the primary metasomatic fluid has a parallel REE pattern. The oxygen isotope composition of water in equilibrium with the early stage of skarn at T=600° C ranges from 8.3 per mil to 8.9 per mil. At the beginning of the first hydroxylation stage (secondary stage), the fluid σ18O remains in the range observed in the primary stage but within it, there is a sharp decrease from 8.0 per mil to 5.0 per mil. During the sulphidation stage, the fluid σ18O decreases more gradually from 5.0 per mil to 3.0 per mil. The ISr of the early skarn silicates ranges from the values observed in the dolomitic marbles (0.70874 to 0.70971) to the ISr of the intrusion (0.70947 to 0.71064). During the secondary stage, there is a progressive increase of the minerals ISr up to 0.71372. The REE pattern of the primary metasomatic fluid does not put any precise constraint on the primary fluid source. On the other hand, both stable and radiogenic isotopes suggest that the early high-temperature metasomatic fluid was isotopically equilibrated with the dioritic intrusion. This implies that this early fluid is either exsolved from the crystallizing intrusion or a metamorphic water previously equilibrated with the intrusion. During the secondary stage, the replacement of the early anhydrous phases by hydrated parageneses is accompanied by the mixing with meteoric fluid as indicated by stable (σ18O) and radiogenic (87Sr/86Sr) isotopes. © 1991 Springer-Verlag.SCOPUS: ar.jinfo:eu-repo/semantics/publishe