A previously published new rotation function has been improved by using a dynamic correlation coefficient as well as two new scoring functions of relative entropy and mean-square-residues to make the rotation function...A previously published new rotation function has been improved by using a dynamic correlation coefficient as well as two new scoring functions of relative entropy and mean-square-residues to make the rotation function more robust and independent of a specific set of weights for scoring and ranking. The previously described new rotation function calculates the rotation function of molecular replacement by matching the search model directly with the Patterson vector map. The signal-to-noise ratio for the correct match was increased by averaging all the matching peaks. Several matching scores were employed to evaluate the goodness of matching. These matching scores were then combined into a single total score by optimizing a set of weights using the linear regression method. It was found that there exists an optimal set of weights that can be applied to the global rotation search and the correct solution can be ranked in the top 100 or less. However, this set of optimal weights in general is dependent on the search models and the crystal structures with different space groups and cell parameters. In this work, we try to solve this problem by designing a dynamic correlation coefficient. It is shown that the dynamic correlation coefficient works for a variety of space groups and cell parameters in the global search of rotation function. We also introduce two new matching scores： relative entropy and mean-square-residues. Last but not least, we discussed a valid method for the optimization of the adjustable parameters for matching vectors.展开更多
BACKGROUND Older adults are at high risk of femoral neck fractures(FNFs).Elderly patients face and adapt to significant psychological burdens,resulting in different degrees of psychological stress response.Total hip r...BACKGROUND Older adults are at high risk of femoral neck fractures(FNFs).Elderly patients face and adapt to significant psychological burdens,resulting in different degrees of psychological stress response.Total hip replacement is the preferred treatment for FNF in elderly patients;however,some patients have poor postoperative prognoses,and the underlying mechanism is unknown.We speculated that the postoperative prognosis of elderly patients with FNF may be related to preoperative psychological stress.AIM To explore the relationship between preoperative psychological stress and the short-term prognosis of elderly patients with FNF.METHODS In this retrospective analysis,the baseline data,preoperative 90-item Symptom Checklist score,and Harris score within 6 months of surgery of 120 elderly patients with FNF who underwent total hip arthroplasty were collected.We analyzed the indicators of poor short-term postoperative prognosis and the ability of the indicators to predict poor prognosis and compared the correlation between the indicators and the Harris score.RESULTS Anxiety,depression,garden classification of FNF,cause of fracture,FNF reduction quality,and length of hospital stay were independent influencing factors for poor short-term postoperative prognoses in elderly patients with FNF(P<0.05).The areas under the curve for anxiety,depression,and length of hospital stay were 0.742,0.854,and 0.749,respectively.The sensitivities of anxiety,depression,garden classification of FNF,and prediction of the cause of fracture were 0.857,0.786,0.821,and 0.821,respectively.The specificities of depression,FNF quality reduction,and length of hospital stay were the highest at 0.880,0.783,and 0.761,respectively.Anxiety,depression,and somatization scores correlated moderately with Harris scores(r=-0.523,-0.625,and-0.554;all P<0.001).CONCLUSION Preoperative anxiety,depression,and somatization are correlated with poor short-term prognosis in elderly patients with FNF and warrant consideration.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 10674172 and 10874229)
文摘A previously published new rotation function has been improved by using a dynamic correlation coefficient as well as two new scoring functions of relative entropy and mean-square-residues to make the rotation function more robust and independent of a specific set of weights for scoring and ranking. The previously described new rotation function calculates the rotation function of molecular replacement by matching the search model directly with the Patterson vector map. The signal-to-noise ratio for the correct match was increased by averaging all the matching peaks. Several matching scores were employed to evaluate the goodness of matching. These matching scores were then combined into a single total score by optimizing a set of weights using the linear regression method. It was found that there exists an optimal set of weights that can be applied to the global rotation search and the correct solution can be ranked in the top 100 or less. However, this set of optimal weights in general is dependent on the search models and the crystal structures with different space groups and cell parameters. In this work, we try to solve this problem by designing a dynamic correlation coefficient. It is shown that the dynamic correlation coefficient works for a variety of space groups and cell parameters in the global search of rotation function. We also introduce two new matching scores： relative entropy and mean-square-residues. Last but not least, we discussed a valid method for the optimization of the adjustable parameters for matching vectors.
文摘BACKGROUND Older adults are at high risk of femoral neck fractures(FNFs).Elderly patients face and adapt to significant psychological burdens,resulting in different degrees of psychological stress response.Total hip replacement is the preferred treatment for FNF in elderly patients;however,some patients have poor postoperative prognoses,and the underlying mechanism is unknown.We speculated that the postoperative prognosis of elderly patients with FNF may be related to preoperative psychological stress.AIM To explore the relationship between preoperative psychological stress and the short-term prognosis of elderly patients with FNF.METHODS In this retrospective analysis,the baseline data,preoperative 90-item Symptom Checklist score,and Harris score within 6 months of surgery of 120 elderly patients with FNF who underwent total hip arthroplasty were collected.We analyzed the indicators of poor short-term postoperative prognosis and the ability of the indicators to predict poor prognosis and compared the correlation between the indicators and the Harris score.RESULTS Anxiety,depression,garden classification of FNF,cause of fracture,FNF reduction quality,and length of hospital stay were independent influencing factors for poor short-term postoperative prognoses in elderly patients with FNF(P<0.05).The areas under the curve for anxiety,depression,and length of hospital stay were 0.742,0.854,and 0.749,respectively.The sensitivities of anxiety,depression,garden classification of FNF,and prediction of the cause of fracture were 0.857,0.786,0.821,and 0.821,respectively.The specificities of depression,FNF quality reduction,and length of hospital stay were the highest at 0.880,0.783,and 0.761,respectively.Anxiety,depression,and somatization scores correlated moderately with Harris scores(r=-0.523,-0.625,and-0.554;all P<0.001).CONCLUSION Preoperative anxiety,depression,and somatization are correlated with poor short-term prognosis in elderly patients with FNF and warrant consideration.
