Single- and double-chain models of three stereoregular polymers, iso- and syndiotactic poly(methyl methacrylate) and isotactic poly(vinyl chloride), were extensively simulated using systematic coarse-grained (CG) potentials. It was found that, in vacuum, all of these long chains collapse in a two-stage process from their fully extended configurations into coils, and the two chains in each double-chain model ultimately become intertwined. Strong intermolecular interactions were found to occur between two chains of the same polymer (“like pairs”), which helps to explain the high densities of single-component melts. However, the intermolecular interactions between two chains of different polymers (“unlike pairs”) were stronger than those in like pairs. The enthalpy of mixing for unlike pairs—obtained from their intermolecular interaction energies—was negative, indicating that the two binary blends considered here are homogeneous systems. Moreover, a more negative enthalpy of mixing is suggested to correlate with better miscibility. These results agree well with corresponding experimental and simulated results, once again validating the accuracy of CG potentials when they are used to explore structural and energetic properties. The local structure captured by the isolated long chains dictates the ability to elucidate melt-phase behavior. A scheme involving the preparation of bulk models with initially collapsed chains was proposed; such CG models could be widely used to rapidly screen pairs of polymers for specific applications.
The clinicopathological characteristics of squamous cell/adenosquamous carcinoma (SC/ASC) of the gallbladder have not been well documented, and no prognosis marker has been identified because of the rare occurrence of this gallbladder cancer subtype. In this study, we examined ACE2 and FZD1 expression in 46 SC/ASCs and 80 adenocarcinomas using immunohistochemistry and further analyzed their correlations with clinicopathological characteristics. We demonstrated that positive FZD1 and negative ACE2 expression were significantly associated with large tumor size, high TNM stage, lymph node metastasis and invasion of SC/ASC and AC. Univariate Kaplan–Meier analysis showed that positive FZD1 and negative ACE2 expression as well as differentiation, tumor size, TNM stage, lymph node metastasis, invasion, and surgical curability were closely associated with decreased overall survival in both SC/ASC (p < 0.001) and AC (p < 0.001) patients. The average survival time in SC/ASC and AC patients with FZD1?ACE2+ expression was significantly longer than that in patients with FZD1+ACE2? or FZD1+ACE2+ (p < 0.01). Multivariate Cox regression analysis showed that positive FZD1 and negative ACE2 expression are independent poor-prognostic factors for both SC/ASC and AC patients. In addition, FZD1 expression positively, but ACE2 expression negatively correlated with the expression of CA19-9 in SC/ASC and AC. Our study suggested that positive FZD1 and negative ACE2 expression are closely related to the expression of CA19-9; clinical, pathological, and biological behaviors; as well as poor-prognosis of gallbladder cancer. 相似文献