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The hybrid surface technology was found to result in higher and more consistent analyte peak areas and improved peak shape, particularly when using low analyte mass loads and acidic mobile phases. Reduced abundances of iron adducts in the mass spectrum of a peptide were also observed when using UHPLC systems and columns that incorporate hybrid surface technology. These results suggest that this technology will be particularly beneficial in UHPLC/mass spectrometry investigations of metal-sensitive analytes.A new algorithm called Fast and Flexible CrystAl Structure Predictor (FFCASP) was developed to predict the structure of covalent and molecular crystals. FFCASP is massively parallel and able to handle more than 200 atoms in the unit cell (in other terms, it allows global optimization around 100 individual parameters). It uses a global optimizer specialized for Crystal Structure Prediction (CSP) which combines particle swarm and simulated annealing optimizers. Three different molecular crystals, including diverse intermolecular interactions, namely, cytosine, coumarin, and pyrazinamide, have been selected to evaluate the performance of FFCASP. While cytosine polymorphs have been searched by employing two different force fields (a DFT-SAPT based intermolecular potential and generalized amber force field (GAFF)) up to Z = 16, only GAFF has been used both in coumarin and pyrazinamide polymorph searches up to Z = 4. For these three molecular crystals, FFCASP generated more than 20 000 crystal structures, and the unique ones have been further treated by DFT-D3. A combination of data mining and a machine learning approach was introduced to determine the unique structures and their distribution into different clusters, which ultimately gives an opportunity to retrieve the common features and relations between the resulting structures. There are two known experimental crystal structures of cytosine, and both were successfully located with FFCASP. Two of the reported crystal structures of coumarin have been reproduced. Similarly, in pyrazinamide, three known experimental structures have been rediscovered. https://www.selleckchem.com/products/vu0463271.html In addition to finding the experimentally known structures, FFCASP also located other low-energy structures for each considered molecular crystals. These successes of FFCASP offer the possibility to discover the polymorphic nature of other important molecular crystals (e.g., drugs) as well.

To explore the rule of point selection in treatment of cerebral palsy with acupuncture in preschool children.

Based on the electronic medical records of Xi'an Encephalopathy Hospital of TCM, through structuring medical record text, acupuncture prescriptions were extracted. Using the data mining tools of the ancient and modern medical record cloud platform V2.2.3 and the clinical effective prescription and molecular mechanism analysis system of traditional Chinese medicine V2.0, the cluster analysis and complex network analysis were conducted on acupuncture prescriptions.

Of 1584 acupuncture prescriptions for cerebral palsy in children, there were 84 acupoints and stimulating areas of scalp acupuncture, of which, foot-motor-sensory area, balance area and Sanyinjiao (SP 6) were the top 3 acupoints with the highest use rate. With cluster analysis, 5 groups of common supplementary acupoints and stimulating areas were found, named, Weizhong (BL 40) and Waiguan (TE 5), Shousanli (LI 10), Xingjian (LR 2), Xuanltaneous treatment of exterior and interior, the mutual regulation of yin and yang and the combination of acupoints with stimulating ares of scalp acupuncture for both encephalopathy and paralysis.The evolution from "vessel dominated by heart" of "heart dominating pericardium meridian of hand-jueyin" was sorted out. It was the process in which the heart concept was understood from two aspects rather than from one. The statement, "heart dominating pericardium meridian of hand-jueyin" is originated from Chapter Ten of Lingshu (The Spiritual Pivot). But such pericardium meridian has not be mentioned in the early bamboo slip and silk, i.e. Zubi Shiyimai Jiujing (Moxibustion Classics of Eleven Meridians of Legs and Arms) and Yinyang Shiyimai Jiujing (Moxibustion Classic on Eleven Yin and Yang Meridians). "Twelve meridians" unearthed from Laoguanshan is named as the trajectory of "vessel dominated by heart", which was originally recorded for the diseases of heart system. In later evolution, in order to match three hand yin meridians with two organs in the upper jiao, the ancient physicians proposed the theory as heart dominating meridian, "enveloping heart system" "heart being not be attacked by pathogens" and "pathogen attacking the vessel covered around heart" along with following the records of "twelve meridians" unearthed from Laoguanshan, i.e heart dominating heart system and hand-shaoyin entering heart. Hence, it stands to reason that heart matches with shaoyin and the acupoints are selected from the meridian dominated by heart. In this evolution process, "pericardium" is generated and becomes the third organ in the upper jiao, thus the meridian dominated by heart is named as "hand-jueyin meridian".The defensive function of defensive qi in Huangdi Neijing (The Yellow Emperor 's Inner Classic) includes the effect of immune system of human body against the pathogen invasion. According to the basic research, it is believed that the circulation of defensive qi in meridian is interpreted as the flow of interstitial fluid in the low hydraulic resistance channel that is overlapped with lymphatic vessels, transporting the antigen information from interstitium to lymph nodes and generating adaptive immune response. Enhancing meridian circulation and promoting the flow of interstitial fluid may improve the immunity, which demonstrating the thought of traditional Chinese meridian as "pathogens failing to invade the body when the anti-pathogenic qi is strong enough inside".The origin and basis of wrist-ankle acupuncture were discussed based on the theory of huan in bamboo slip and silk medical book Mai Fa (Pulse Method), theory of maikou, "meridian points", and theory of origin, junction, branch and trunk. The huan in bamboo slip and silk medical book Pulse Method is the wrist and ankle, and the position of wrist-ankle acupuncture is close to the huan. The theory of maikou reflects the pulse method which could be used not only in diagnosis but also in treatment, and the acupuncture points of wrist-ankle acupuncture are corresponding to the position and the main indications of maikou. The acupuncture points of wrist-ankle acupuncture are close to the locations and indications of "meridian points", as well as the points of Liu, Zhu and Xiaru of the theory of origin, junction, branch and trunk. The acupuncture points of wrist-ankle acupuncture are distributed in the range of "ben" in the theory of origin, junction, branch and trunk and five-shu points. The operation of wrist-ankle acupuncture is consistent with the theory of shallow needling at defensive-qi.