Integral resource capacity planning for inpatient care services based on bed census predictions by hour

The design and operations of inpatient care facilities are typically largely historically shaped. A better match with the changing environment is often possible, and even inevitable due to the pressure on hospital budgets. Effectively organizing inpatient care requires simultaneous consideration of several interrelated planning issues. Also, coordination with upstream departments like the operating theatre and the emergency department is much-needed. We present a generic analytical approach to predict bed census on nursing wards by hour, as a function of the Master Surgical Schedule and arrival patterns of emergency patients. Along these predictions, insight is gained on the impact of strategic (ie, case mix, care unit size, care unit partitioning), tactical (ie, allocation of operating room time, misplacement rules), and operational decisions (ie, time of admission/discharge). The method is used in the Academic Medical Center Amsterdam as a decision-support tool in a complete redesign of the inpatient care operations.     

Bingel–Hirsch Addition on Endohedral Metallofullerenes: Kinetic Versus Thermodynamic Control

An extensive theoretical study of the Bingel–Hirsch addition of bromomalonate on scandium nitride endohedral fullerenes has been carried out. The prototypical and highly symmetrical Sc₃N@I_h‐C₈₀, with a structure that satisfies the isolated pentagon rule (IPR), and the non‐IPR Sc₃N@D₃(6140)‐C₆₈ fullerene show analogous reaction paths despite the distinct topology of the carbon networks and different rotation freedom of the internal nitride cluster. For the two metallofullerenes, our results predict that the reaction takes place under kinetic control yielding open‐cage fulleroids on [6,6] bonds, which is in good agreement with experimental data. The theoretical studies also show that predicting the reactivity of endohedral metallofullerenes is not straightforward and often an accurate analysis of the potential energy surface is required.     

Alkaline Earth Guests in Polyoxopalladate Chemistry: From Nanocube to Nanostar via an Open‐Shell Structure

The three novel, discrete palladium(II)‐oxo clusters [CaPd₁₂O₈(PhAsO₃)₈]^6? ( CaPd₁₂ ), [SrPd₁₂O₆(OH)₃(PhAsO₃)₆(OAc)₃]^4? ( SrPd₁₂ ), and [BaPd₁₅O₁₀(PhAsO₃)₁₀]^8? ( BaPd₁₅ ) encapsulating alkaline earth metal ions were prepared and fully characterized by a multitude of solution and solid‐state physicochemical techniques. We have discovered a structure‐directing template effect induced by the respective size of the alkaline earth guest ion, which determines the detailed condensation arrangement of the peripheral Pd^II‐oxo shell. The unprecedented SrPd₁₂ with an open‐shell type structure is of particular importance and reflects a successful strategy for deliberate design of new structural classes of polyoxo‐noble‐metalates. Furthermore, the unusual acetate–water ligand exchange phenomenon renders SrPd₁₂ as a promising candidate for noble‐metal‐based catalysis.     

Probing Polyoxometalate–Protein Interactions Using Molecular Dynamics Simulations

The molecular interactions between the Ce^IV‐substituted Keggin anion [PW₁₁O₃₉Ce(OH₂)₄]^3? ( CeK ) and hen egg‐white lysozyme (HEWL) were investigated by molecular dynamics simulations. The analysis of CeK was compared with the Ce^IV‐substituted Keggin dimer [(PW₁₁O₃₉)₂Ce]^10? ( CeK₂ ) and the Zr^IV‐substituted Lindqvist anion [W₅O₁₈Zr(OH₂)(OH)]^3? ( ZrL ) to understand how POM features such as shape, size, charge, or type of incorporated metal ion influence the POM???protein interactions. Simulations revealed two regions of the protein in which the CeK anion interacts strongly: cationic sites formed by Arg21 and by Arg45 and Arg68. The POMs chiefly interact with the side chains of the positively charged (arginines, lysines) and the polar uncharged residues (tyrosines, serines, aspargines) via electrostatic attraction and hydrogen bonding with the oxygen atoms of the POM framework. The CeK anion shows higher protein affinity than the CeK₂ and ZrL anions, because it is less hydrophilic and it has the right size and shape for establishing interactions with several residues simultaneously. The larger, more negatively charged CeK₂ anion has a high solvent‐accessible surface, which is sub‐optimal for the interaction, while the smaller ZrL anion is highly hydrophilic and cannot efficiently interact with several residues simultaneously.