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We present RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. In this article, we introduce the new additions and changes compared to RASPA2. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub. Using this code, we compare four Monte Carlo (MC) insertion/deletion techniques: unbiased Metropolis MC, Configurational-Bias Monte Carlo (CBMC), Continuous Fractional Component MC (CFCMC), and CB/CFCMC. We compare particle distribution shapes, acceptance ratios, accuracy and speed of isotherm computation, enthalpies of adsorption, and chemical potentials, over a wide range of loadings and systems, for the grand canonical ensemble and for the Gibbs ensemble. [ABSTRACT FROM AUTHOR]

Xian He,1,2 Xin Ran,1 Dan Liang,2 Hongxia Fan,3 Yuping Ran1 1Department of Dermatovenereology, West China Hospital, Sichuan University, Chengdu, People’s Republic of China; 2Department of Allergy, Chengdu First People’s Hospital, Chengdu, People’s Republic of China; 3Department of Ultrasonic, West China Hospital, Sichuan University, Chengdu, People’s Republic of ChinaCorrespondence: Yuping Ran, Tel +8618980601697, Email ranyuping@vip.sina.comAbstract: An infantile hemangioma is a congenital benign tumor formed by the proliferation of vascular cells during the embryonic stage. It is more common in the skin but can also occur in the mucous membranes, liver, brain and muscle. Hepatic hemangioma appears to be a benign tumor; however, it may lead to poor outcomes because of severe complications, such as high-output cardiac failure. The main treatment of hepatic hemangioma in infants is oral drugs, such as propranolol and glucocorticoids, but the clinical response is not always satisfactory. We describe a rare case of a 2-month-old boy who presented with infantile cutaneous and hepatic hemangiomas. By using dermoscopy and observations of the abdominal color Doppler ultrasound, after 9 months of oral treatment with itraconazole solution, the infantile cutaneous hemangioma complicated with hepatic hemangioma was eventually cured. There was no liver or kidney function damage during the whole treatment period. Itraconazole oral solution for the treatment of infantile cutaneous hemangioma complicated with hepatic hemangioma showed good efficacy, compliance, and safety in this case.Keywords: infantile hemangioma, cutaneous, hepatic, itraconazole oral solution, dermoscopy, color ultrasonic

Hong Wang,1,&ast; Tao Yang,2,&ast; Xiaodan Yu,3,&ast; Zhihong Chen,4 Yajuan Ran,5 Jiajia Wang,6 Guangming Dai,1 Huojin Deng,7 Xinglong Li,8 Tao Zhu8 1Respiratory Medicine, First People’s Hospital of Suining City, Suining, 629000, Sichuan, People’s Republic of China; 2Thoracic Surgery, First Affiliated Hospital of Chongqing Medical University, Chongqing, 400010, People’s Republic of China; 3Respiratory Medicine, Fifth People’s Hospital of Chengdu, Chengdu, 610000, Sichuan, People’s Republic of China; 4Respiratory Medicine, Zhongshan Hospital of Fudan University, Shanghai, 20032, People’s Republic of China; 5Pharmacy Department, Second Affiliated Hospital of Chongqing Medical University, Chongqing, 400010, People’s Republic of China; 6Rheumatology Medicine, Second Affiliated Hospital of Chongqing Medical University, Chongqing, 400010, People’s Republic of China; 7Respiratory Medicine, ZhuJiang Hospital of Southern Medical University, Guangzhou, Guangdong, 510280, People’s Republic of China; 8Respiratory Medicine, Second Affiliated Hospital of Chongqing Medical University, Chongqing, 400010, People’s Republic of China&ast;These authors contributed equally to this workCorrespondence: Tao Zhu, Respiratory Medicine, Second Affiliated Hospital of Chongqing Medical University, Chongqing, 400010, People’s Republic of China, Tel +86 23 63693094, Email zhutao063020@163.comBackground/Purpose: A patient’s length of hospital stay (LHS) is associated with the severity and outcome of acute exacerbation of chronic obstructive pulmonary disease (AECOPD). Therefore, identification of patients with prolonged LHS at an early stage can potentially reduce the risk of adverse events and treatment costs in patients with AECOPD. Therefore, this study aimed to explore the independent predictors of prolonged LHS in AECOPD patients.Patients and Methods: This multicenter cross-sectional study was conducted at two tertiary hospitals between January 2019 and August 2020. Demographic data, underlying diseases, symptoms, and laboratory findings were collected. Univariate analysis was used to identify variables with significant differences. A collinearity diagnostic was applied to the selected variables before the establishment of the regression model. Ordinal logistic regression was performed to explore the independent risk factors for prolonged LHS in patients with AECOPD.Results: In total, 598 patients with AECOPD were screened. Finally, the LHS of 111, 218, and 100 patients was < 7, 7– 10, and ≥ 11 days, respectively. Significant differences in the 12 variables were found in the univariate analysis. Because collinearities among white blood cells (WBC), neutrophils (NS), and NS% were observed, WBC and NS% were excluded. Subsequently, an ordinal logistic regression model identified that rates of hypertension and chronic cor pulmonale (CCP), neutrophil–lymphocyte ratio (NLR), and erythrocyte sedimentation rate (ESR) were independent predictors of prolonged LHS in AECOPD patients.Conclusion: Collectively, our results showed that inflammatory status, hypertension, and CCP were independently associated with LHS in patients with AECOPD. These data indicate that early and appropriate administration of antibiotics and anti-inflammatory drugs is essential for reducing LHS. Hypertension and CCP were independent predictors of worse outcomes in patients with AECOPD. Therefore, advanced management and care should be provided to AECOPD patients with hypertension and/or CCP on admission.Keywords: acute exacerbation of chronic obstructive pulmonary disease, chronic cor pulmonale, erythrocyte sedimentation rate, hypertension, length of hospital stay, neutrophil–lymphocyte ratio

Yu Ran, Qiang Yi, Cong Li Department of Gynecology, The First Affiliated Hospital of Chongqing Medical University, Chongqing, People’s Republic of ChinaCorrespondence: Cong LiDepartment of Gynecology, The First Affiliated Hospital of Chongqing Medical University, No. 1 YouYi Road, YuZhong District, Chongqing, People’s Republic of ChinaTel +8615334506105Fax +86023 89011080Email b05104@126.comPurpose: To explore the value of anti-Mullerian hormone (AMH) in patients with polycystic ovary syndrome (PCOS) with different phenotypes and ages, and to identify the relationship between hyperandrogenism (HA) and polycystic ovary morphology (PCOM), in a Chinese cohort.Methods: A total of 2262 women (1631 with PCOS and 631 controls) were enrolled. The serum AMH and total testosterone (TT) were analyzed, the AMH levels of each subgroup were compared, and the value of each phenotype and age group of patients with PCOS was evaluated.Results: The level of AMH in women with PCOS (mean±SD, 8.63± 4.73 ng/mL) was higher than that in controls (5.57± 3.31 ng/mL) (P< 0.01). The level of AMH in the PCOM subgroup (11.19± 6.4 ng/mL) was significantly higher than that in the HA subgroup (8.58± 4.74 ng/mL) (P< 0.01), and both were higher than that in controls (P< 0.01). AMH was higher in PCOS patients than in controls, but the same values were found in subgroups of PCOS patients under 30 years old.Conclusion: AMH changed in different subgroups of PCOS, which was the possible reason why AMH was not a diagnostic indicator. However, AMH could help to differentiate between clinical subgroups, as it was strongly related with PCOM but not with HA. AMH changed substantially with age, but was stable in PCOS patients under 30 years old.Keywords: anti-Mullerian hormone, polycystic ovary syndrome, hyperandrogenism, polycystic ovary morphology

Qiang Yi, Yu Ran, Cong Li Department of Gynecology, The First Affiliated Hospital of Chongqing Medical University, Chongqing, People’s Republic of ChinaCorrespondence: Cong Li No. 1 YouYi Road, YuZhong District, Chongqing 400010, People’s Republic of ChinaTel +8615334506105Fax +8623 89011080Email b05104@126.comObjective: To investigate whether patients with epithelial ovarian cancer were affected by delayed chemotherapy during the coronavirus disease pandemic in 2020.Materials and Methods: A delay of more than 21 days in the planned chemotherapy was defined as “delayed chemotherapy.” Forty-five patients with epithelial ovarian, fallopian tube, and peritoneal cancer were delayed between January 1 and March 30, 2020 in the First Affiliated Hospital of Chongqing Medical University. Thirty-two cases were enrolled in this study. Neoadjuvant chemotherapy was used in 8 cases; palliative chemotherapy was used in 5 cases; and maintenance chemotherapy was used in 19 cases. Data included age, pathological type, surgical pathological stage, chemotherapy time and CA125 levels were collected. The half-life of CA125 and the decrease in CA125 levels before and after delayed chemotherapy were calculated.Results: No patient got coronavirus disease. Compared with patients of ovarian cancer, fallopian tube epithelial cancer and peritoneal epithelial cancer in the same periods in 2019, the half-life of CA125 in neoadjuvant chemotherapy group and recurrence chemotherapy group were more than 20 days, but there was no significant difference. Only when the delayed chemotherapy took place before CA125 turned negative, accompanied by an interval of more than 60 days, the CA125 half-life and the decreased range of CA125 were totally affected.Conclusion: There was no evidence to support that once chemotherapy was delayed it would influence the decrease of CA125, but whether it would affect the long-term effects such as recurrence and five-year survival rate remains to be further followed up.Keywords: epithelial ovarian cancer, CA125, delayed chemotherapy, half-life

Yu Ran, Qiang Yi, Cong Li Department of Gynecology, The First Affiliated Hospital of Chongqing Medical University, Chongqing City, People’s Republic of ChinaCorrespondence: Cong LiDepartment of Gynecology, The First Affiliated Hospital of Chongqing Medical University, YuZhong District, Chongqing City 400010, People’s Republic of ChinaTel +8615334506105Fax +86(23) 89011080Email b05104@126.comObjective: To analyze the status of insulin resistance and hyperlipidemia in the regulation of menstrual cycle in patients undergoing sleeve gastrectomy (LSG).Materials and Methods: Retrospective analysis of a typical metabolic syndrome population: 65 cases of sexually mature women underwent weight reduction surgery from January 2015 to June 2018, and for 35 of these cases we collected all clinical data including age, menstrual status, body mass index (BMI), waist-to-hip ratio (WHR), blood lipid level, homeostasis model assessment in insulin resistance (HOMA-IR) and free androgen index (FAI). Sixteen of these patients had menstrual disorder that was characterized by oligomenorrhea and their menstrual cycle was > 2 months or < 24 days before operation, while their menstrual cycle recovered approximately 1 month to one year after sleeve gastrectomy.Results: The age of our 35 patients with metabolic syndrome was 15– 40 years; 19 cases were in the menstrual regularity group and 16 cases in the menstrual disorder group. On analysis of metabolic factors in the two groups, only BMI and FAI distribution in the two groups were statistically different, while lipid levels and insulin resistance levels for abnormal menstrual cycle were not statistically significant. The analysis of blood lipid components showed that high triglyceride levels and high cholesterol levels increased the occurrence of menstrual disorders.Conclusion: BMI can be used as one of the important metabolic indicators of menstrual disorders in patients with metabolic syndrome. Excess androgen can increase the occurrence of menstrual disorders, leading to polycystic ovarian syndrome (PCOS). Although insulin resistance is universal in patients with metabolic syndrome, it is not a specific factor that affects menstrual cycle. Hyperlipidemia, especially triglyceride composition, may be one of the driving factors of menstrual disorder.Keywords: sleeve gastrectomy, metabolic syndrome, menstrual cycle, hyperlipidemia

Xi Zhang,1 Yuge Ran,1 Kunjie Wang,2 Yuanxue Zhu,2 Jinghua Li3 1Department of Radiation Oncology, 2Department of Medical Oncology, 3Department of Hepatobiliary Surgery, Affiliated Hospital of Hebei University, Baoding, People’s Republic of China Purpose: Anti-programmed cell death receptor-1 (PD-1) antibodies have demonstrated antitumor activity in many cancer entities. Hepatic adverse events (AEs) are one of its major side effects, but the overall risks have not been systematically evaluated. Thus, we conducted this meta-analysis to investigate the overall incidence and risk of developing hepatic AEs in cancer patients treated with PD-1 inhibitors. Methods: PubMed, Embase, and oncology conference proceedings were searched for relevant studies. Eligible studies were randomized controlled trials of cancer patients treated with PD-1 inhibitors with adequate data on hepatic AEs. Results: A total of nine randomized controlled trials with a variety of solid tumors were eligible for the meta-analysis. The use of PD-1 inhibitors significantly increased the risk of developing all-grade hepatic AEs but not for high-grade hepatic AEs in comparison with chemotherapy or everolimus control. Additionally, the risk of all-grade and high-grade hepatic AEs with a nivolumab/ipilimumab combination was substantially higher than ipilimumab. No significant differences in the risk of all-grade and high-grade hepatic AEs were found between PD-1 inhibitors monotherapy and ipilimumab. Conclusion: While the use of PD-1 inhibitors is associated with an increased risk of developing hepatic AEs in cancer patients, this is primarily for lower grade events. Keywords: cancer, hepatic toxicities, PD-1 inhibitors, meta-analysis

Transparent plastic films are widely used in agriculture as greenhouses covering and in the food industry as packaging films. The films are usually prepared by hydrophobic low polarity thermoplastics such as polyethylene (PE). In a greenhouse, the temperature and humidity are usually higher than the outside temperature and fog will appear on the inner surface of the PE film. Anti-fogging (AF) additives are tensoactive materials, mainly nonionic surfactants, equalizing the PE and water surface tensions, thus creating a thin, continuous film of water rather than discrete droplets. In the present work, a new method of controlled migration of AF is described, by grafting AF molecules to the surface of submicron inorganic particles. Glycerides and fatty acids are used as AF. During the grafting reaction two fractions are formed: attached AF fraction to the inorganic particles' surface, a fraction which cannot be detached by extraction, and an unreacted, thus unattached AF fraction. Solvent extraction, FTIR and TGA measurements have confirmed the existence of the grafted AF molecules to the inorganic particle's surfaces. Aging tests, developed in the present work, have shown a significant decrease of the AF migration rate, thus confirming an extended duration of the anti-fog's activity., INTRODUCTION Transparent plastic films are widely used in agriculture as covering of greenhouses and in the food industrial packaging films. The films are usually prepared using low polar hydrophobic thermoplastics [...]