Equation of state and thermodynamic properties for mixtures of H 2 O , O 2 , N 2 , and CO 2 from ambient up to 1000 K and 280 MPa.

Supercritical water oxidation (SCWO) is an effective technique to treat wet organic wastes. Its modeling requires an accurate calculation of thermodynamic properties. In this work an equation of state (EOS) is proposed which accurately predicts the thermodynamic state of mixtures of water, oxygen, nitrogen, and carbon dioxide for a wide range of compositions, temperatures, and pressures including supercritical conditions. The EOS includes a volume translation, an evolved α -function and non-quadratic mixing rules. The introduced parameters are regressed to experimental data. From the pressure-explicit EOS, enthalpy, specific heats at constant volume and constant pressure, and fugacity coefficients are derived and calculated. The binary mixtures H 2 O / O 2 , H 2 O / N 2 , H 2 O / CO 2 , N 2 / CO 2 as well as the ternary mixture H 2 O / O 2 / N 2 are well predicted by the proposed EOS with relative errors below 10% and 15%, respectively. The region of low temperature and high pressure is most difficult to predict with relative errors up to 20%.

Computational inhibitor design against malaria plasmepsins.

Plasmepsins are aspartic proteases involved in the degradation of the host cell hemoglobin that is used as a food source by the malaria parasite. Plasmepsins are highly promising as drug targets, especially when combined with the inhibition of falcipains that are also involved in hemoglobin catabolism. In this review, we discuss the mechanism of plasmepsins I-IV in view of the interest in transition state mimetics as potential compounds for lead development. Inhibitor development against plasmepsin II as well as relevant crystal structures are summarized in order to give an overview of the field. Application of computational techniques, especially binding affinity prediction by the linear interaction energy method, in the development of malarial plasmepsin inhibitors has been highly successful and is discussed in detail. Homology modeling and molecular docking have been useful in the current inhibitor design project, and the combination of such methods with binding free energy calculations is analyzed.