MESPEUS: a database of metal coordination groups in proteins.

MESPEUS is a freely accessible database which uses carefully selected metal coordination groups found in metalloprotein structures taken from the Protein Data Bank. The database contains geometrical information of metal sites within proteins, including 40 metal types. In order to completely determine the metal coordination, the symmetry-related units of a given protein structure are taken into account and are generated using the appropriate space group symmetry operations. This permits a more complete description of the metal coordination geometry by including all coordinating atoms. The user-friendly web interface allows users to directly search for a metal site of interest using several useful options, including searching for metal elements, metal-donor distances, coordination number, donor residue group, and structural resolution. These searches can be carried out singly or in combination. The details of a metal site and the metal site(s) in the whole structure can be graphically displayed using the interactive web interface. MESPEUS is automatically updated monthly by synchronizing with the PDB database. An investigation for the Mg-ATP interaction is given to demonstrate how MESPEUS can be used to extract information about metal sites by selecting structure and coordination features. MESPEUS is available at http://mespeus.nchu.edu.tw/.

Association between preoperative anaemia with length of hospital stay among patients undergoing primary total knee arthroplasty in Singapore: a single-centre retrospective study.

OBJECTIVES: Studies in western healthcare settings suggest that preoperative anaemia is associated with poor outcomes after elective orthopaedic surgery. We investigated the prevalence of preoperative anaemia among patients with primary unilateral total knee arthroplasty (TKA) in Singapore and its association with length of hospital stay (LOS), perioperative blood transfusion and hospital readmission rates. METHODS: Retrospective cohort study performed in a tertiary academic medical centre in Singapore, involving patients who underwent primary unilateral TKA between January 2013 and June 2014. Demographics, comorbidities, preoperative haemoglobin (Hb) level, LOS and 30-day readmission data were collected. Anaemia was classified according to WHO definition. Prolonged LOS was defined as more than 6 days, which corresponds to >75th centile LOS of the data. RESULTS: We analysed 2394 patients. The prevalence of anaemia was 23.7%. 403 patients (16.8%) had mild anaemia and 164 patients (6.8%) had moderate to severe anaemia. Overall mean LOS was 5.4±4.8 days. Based on multivariate logistic regression, preoperative anaemia significantly increased LOS (mild anaemia, adjusted OR (aOR) 1.71, p<0.001; moderate/severe anaemia, aOR 2.29, p<0.001). Similar effects were seen when preoperative anaemia was defined by Hb level below 13 g/dL, regardless of gender. Transfusion proportionately increased prolonged LOS (1 unit: aOR 2.12, p=0.006; 2 or more units: aOR 6.71, p<0.001). Repeat operation during hospital stay, previous cerebrovascular accidents, general anaesthesia and age >70 years were associated with prolonged LOS. Our 30-day related readmission rate was 1.7% (42) cases. CONCLUSION: Anaemia is common among patients undergoing elective TKA in Singapore and is independently associated with prolonged LOS and increased perioperative blood transfusion. We suggest measures to correct anaemia prior to surgery, including the use of non-gender-based Hb cut-off for establishing diagnosis.

Digital redesign of uncertain interval systems based on time-response resemblance via particle swarm optimization.

In this paper, a particle swarm optimization (PSO) based approach is proposed to derive an optimal digital controller for redesigned digital systems having an interval plant based on time-response resemblance of the closed-loop systems. Because of difficulties in obtaining time-response envelopes for interval systems, the design problem is formulated as an optimization problem of a cost function in terms of aggregated deviation between the step responses corresponding to extremal energies of the redesigned digital system and those of their continuous counterpart. A proposed evolutionary framework incorporating three PSOs is subsequently presented to minimize the cost function to derive an optimal set of parameters for the digital controller, so that step response sequences corresponding to the extremal sequence energy of the redesigned digital system suitably approximate those of their continuous counterpart under the perturbation of the uncertain plant parameters. Computer simulations have shown that redesigned digital systems incorporating the PSO-derived digital controllers have better system performance than those using conventional open-loop discretization methods.