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Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration

Continuum solvation methods are frequently used to increase the efficiency of computational methods to estimate free energies. In this paper, we have evaluated how well such methods estimate the nonpolar solvation free-energy change when a ligand binds to a protein. Three different continuum methods at various levels of approximation were considered, viz., the polarized continuum model (PCM), a me

The Active Site of a Carbohydrate Esterase Displays Divergent Catalytic and Noncatalytic Binding Functions

Multifunctional proteins, which play a critical role in many biological processes, have typically evolved through the recruitment of different domains that have the required functional diversity. Thus the different activities displayed by these proteins are mediated by spatially distinct domains, consistent with the specific chemical requirements of each activity. Indeed, current evolutionary theo

Effect of A/B-site substitution on oxygen production performance of strontium cobalt based perovskites for CO2 capture application

Oxy-fuel combustion is one of the proposed technologies which have the potential to achieve zero CO2 emission. Strontium cobalt based perovskite oxygen carriers are promising materials for air separation with a high selectively for oxygen. And these perovskites can produce an oxygen enriched carbon dioxide stream for an oxy-fuel combustion process. The relatively low oxygen production yield may be

Modelling flow routing in permafrost landscapes with TWI : an evaluation against site-specific wetness measurements

In northern peatlands the thawing of permafrost increasing the active layer depth and changing the hydrology may lead to feedbacks in the climate system through changes in the biogeochemistry of carbon. We are examining this association on the Stordalen peatland complex in subarctic Sweden by analyzing a DEM derived from LiDAR-data and the calculated TWI. The DEM, with a spatial resolution of 1 m,

Leetocracy : Political participation, social network sites and inequality

Popular Abstract in Swedish Kan sociala nätverkssajter eller sociala medier som Facebook och Twitter göra att det politiska deltagandet i samhället blir med jämlikt - både med avseende på vilka personer som deltar och med avseende på hur själva engagemanget organiseras? Denna avhandling innehåller sex artiklar som studerar detta med tyngdpunkt på politiskt deltagande i Sverige, samt en introduktio