通过深度学习从化学成分中预测晶体学空间群

晶体学空间群是描述晶体结构的一个重要特征,但仅在给定的化学成分下很难确定晶体的空间群.本文提出了一种深度学习方法,从化学式中预测晶体结构的空间群.建立了包含34528个稳定化合物的数据集,其中72%的数据集被用作训练集,8%的数据集被用作验证集,20%的数据集被用作测试集.基于深度学习的结果,本文提出了一个模型,该模型在测试集前1名、前5名和前10名的预测结果中,获得真实晶体学空间群准确率分别为60.8%、76.5%和82.6%.通过比较验证集和测试集的预测结果,深度学习模型表现出良好的泛化能力.此外,230个晶体组被分为19个新的标签,包括18个代表性强的晶体学空间群,每个空间群包含400多个化合物,以及由其他212个空间群中剩余化合物组成的一个标签.在19个新标签.上训练的深度学习模型在识别晶体学空间群方面取得了较好的结果,预测准确率为72.2%.提供了一种有效的深度学习模型,能够仅从化学成分上识别晶体结构的晶体学空间群.

Evaluation of the long-term memory for thermosensation regulated by neuronal calcium sensor-1 in Caenorhabditis elegans

Objective To evaluate whether the thermotaxis tracking model is suitable for assessing long-term memory （LTM） in the nematode Caenorhabditis elegans. Methods Animals were trained at 20℃ overnight in presence of food. The percentage of animals performing isothermal tracking （IT） behavior was measured at different time intervals after the training. Results The percentage of animals performing IT behavior, the numbers of body bends inside and outside the training temperature, and the expression patterns of AFD and AIY neurons were similar to those in control animals at 36 and 48 h after training; whereas when extending to 60, 72, and 84 h, locomotory behavior defects were observed in the assayed animals, suggesting that this thermal tracking model is feasible for analyzing LTM at 36 and 48 h after training. Moreover, the percent-age of animals performing IT behavior was reduced at 18, 36, and 48 h after training in neuronal calcium sensor-1 gene （nsc-1） mutant animals compared with that in wild-type N2 animals. In addition, exposure to plumbum （Pb） significantly repressed the LTM at 18, 36, and 48 h after training in both wild-type N2 and ncs-1 mutant animals. Conclusion The thermotaxis tracking model is suitable for evaluating the LTM regulated by NCS-1, and can be employed for elucidating regulatory functions of specific genes or effects of stimuli on memory in C. elegans.

Molecular control of memory in nematode Caenorhabditis elegans

模型无脊椎动物有机体 Caenorhabditis elegans 成为了一个理想的模型解开存储器的复杂进程。C。elegans 有记忆的三种简单形式：为 thermosensation，为 chemosensation 的记忆，和为 mechanosensation 的记忆的记忆。在为 mechanosensation 的记忆形式，短期的记忆，中间术语的记忆，和长期的记忆广泛地被学习了。短期的记忆和中间术语的记忆可以发生在 presynaptic 感觉神经元，而长期的记忆可以发生在 postsynaptic 内部神经原。这评论将在 C 在记忆的基因、分子的规定上讨论最近的进步。elegans。

High-Performance Chemical Information Database towards Accelerating Discovery of Metal-Organic Frameworks for Gas Adsorption with Machine Learning

Chemical structure searching based on databases and machine learning has at-tracted great attention recently for fast screening materials with target func-tionalities.To this end,we estab-lished a high-performance chemical struc-ture database based on MYSQL engines,named MYDB.More than 160000 metal-organic frameworks(MOFs)have been collected and stored by using new retrieval algorithms for effcient searching and recom-mendation.The evaluations results show that MYDB could realize fast and effcient key-word searching against millions of records and provide real-time recommendations for similar structures.Combining machine learning method and materials database,we developed an adsorption model to determine the adsorption capacitor of metal-organic frameworks to-ward argon and hydrogen under certain conditions.We expect that MYDB together with the developed machine learning techniques could support large-scale,low-cost,and highly convenient structural research towards accelerating discovery of materials with target func-tionalities in the eld of computational materials research.

Genetic Susceptibility Study of Chinese Sudden Sensorineural Hearing Loss Patients with Vertigo

Objective To investigate the genetic causes of sudden sensorineural hearing loss(SSNHL)patients in China.This study focused on analyzing variations of coding sequence of common genes related to deafness,revealing the molecular pathogenesis of sudden deafness from a genomics perspective,discovering molecular markers associated with the onset of deafness,and then supplying prevention to high-risk populations,classifying disease according to accurate etiology,and choosing a much more precision therapy.Methods We retrospectively analyzed the clinical characteristics of 51 patients diagnosed as SSNHL with vertigo treated in the Chinese PLA General Hospital.In this study,mutation screening of 307 nuclear genes and mitochondrial genome responsible for human or mouse deafness was performed on the 51 cases of unilateral sudden deafness patients with vertigo.Results We identified 51 cases of unilateral sudden deafness,including 2 cases of low-mid frequency hearing impairment,18 cases of mid-high frequency hearing loss,11 cases of flat-type hearing loss,and 20 cases of all frequency hearing loss.Among the 51 cases,8(15.69%)cases of GJB2 heterozygous variations,1(1.96%)case of GJB3 heterozygous variations,5(9.8%)cases of SLC26A4 heterozygous variations,2(3.92%)cases of COCH heterozygous variations,14(27.45%)cases of CDH23 heterozygous variations,14(27.45%)cases of OTOF heterozygous variations,1(1.96%)case of SLC17A8 heterozygous variations and 2(3.92%)cases of KCNE1 heterozygous variations.No mtDNA gene variations were identified.Conclusion SSNHL has some relationship with hereditary in Chinese population,but its complex genetic pathogenic mechanisms need further study.

Clinical Study on 136 Children with Sudden Sensorineural Hearing Loss

Background：The prevalence of sudden sensorineural hearing loss in children （CSSNHL） is consistently increasing.However,the pathology and prognosis of CSSNHL are still poorly understood.This retrospective study evaluated clinical characteristics and possible associated factors of CSSNHL.Methods：One hundred and thirty-six CSSNHL patients treated in Department of Otolaryngology-Head and Neck Surgery and Institute of Otolaryngology at Chinese PLA General Hospital between July 2008 and August 2015 were included in this study.These patients were analyzed for clinical characteristics,audiological characteristics,laboratory examinations,and prognostic factors.Results：Among the 136 patients （151 ears）,121 patients （121 ears,80.1%） were diagnosed with unilaterally CSSNHL,and 15 patients （30 ears,19.9%） with bilateral CSSNHL.The complete recovery rate of CSSNHL was 9.3%,and the overall recovery rate was 37.7%.We found that initial degree of hearing loss,onset of treatment,tinnitus,the ascending type audiogram,gender,side of hearing loss,the recorded auditory brainstem response （ABR）,and distortion product otoacoustic emissions （DPOAEs） had prognostic significance.Age,ear fullness,and vertigo had no significant correlation with recovery.Furthermore,the relevant blood tests showed 30.8% of the children had abnormal white blood cell （WBC） counts,22.1% had elevated homocysteine levels,65.8% had high alkaline phosphatase （ALP）,33.8% had high IgE antibody levels,and 86.1% had positive cytomegalovirus （CMV） IgG antibodies.Conclusions：CSSNHL commonly occurs unilaterally and results in severe hearing loss.Initial severe hearing loss and bilateral hearing loss are negative prognostic factors for hearing recovery,while positive prognostic factors include tinnitus,gender,the ascending type audiogram,early treatment,identifiable ABR waves,and DPOAEs.Age,vertigo,and ear fullness are not correlated with the recovery.Some serologic indicators,including the level of WBC,platelet,homocysteine,ALP,positive CMV IgG antibody,fibrinogen,and some immunologic indicators,are closely related to CSSNHL.

Comparison between Bilateral and Unilateral Sudden Sensorineural Hearing Loss

Background：Bilateral sudden sensorineural hearing loss （BSSHL） is rare and assumed to be a different clinical entity compared to unilateral SSHL （USSHL）.This study examined the differences between the idiopathic BSSHL and USSHL.Methods：Forty-six sequential BSSHL patients （Se-BSSHL） and 68 simultaneous BSSHL （Si-BSSHL） were consecutively admitted between June 2008 and December 2015.Two sets of patients served as control groups：（1） USSHL patients with healthy contralateral ear and （2） USSHL patients with contralateral preexisting hearing loss （USSHLwCHL）.We retrospectively analyzed differences among four cohorts using analysis of variance,Kruskal-Wallis test,Welch＇s t-test,and Chi-square test as appropriate before and after propensity score matching （PSM） based on age,gender,and body mass index （BMI）.Results：The prevalence of idiopathic BSSHL was 8.6% （114/1329） among the total SSHL patients.In the total cohort,USSHL patients tended to be younger,female,and tended to have lower BMI,renal parameters,and total cholesterol in addition to higher high-density lipoprotein compared to the other three groups.Most routine blood indicators,some coagulation markers,and immunoglobulin M （H =13.4,P =0.004） were significantly different among the study groups.After PSM,the major significant differences were found in audiometric characteristics.Si-BSSHL and Se-BSSHL patients demonstrated similar hearing thresholds as USSHL but were significantly better than the USSHLwCHL patients across most frequencies before and after treatment （H =30.0,P 〈 0.001 for initial hearing and H =12.0,P =0.007 for final hearing）.Moreover,the BSSHL patients showed different hearing loss distribution patterns （more descending type,x2 =33.8,P =0.001） with less hearing gain （H =17.5,P 〈 0.001） compared to the USSHL patients.Conclusions：Idiopathic BSSHL is a relatively rare subtype of SSHL with a higher rate of descending audiogram type and inferior hearing outcome rather than being classified as a completely different disease entity compared to USSHL.

A POU3F4 Mutation Causes Nonsyndromic Hearing Loss in a Chinese X-linked Recessive Family

Background： The molecular genetic research showed the association between X-linked bearing loss and mutations in POU3F4. This research aimed to identify a POU3F4 mutation in a nonsyndromic X-linked recessive hearing loss family. Methods： A series of clinical evaluations including medical history, otologic examinations, l：amily history, audiologic testing, and a high-resolution computed tomography scan were performed t＇or each patient. Bidirectional sequencing was carried out for all polymerase chain reaction products or＇the samples. Moreover, 834 controls with normal hearing were also tested. Results： The pedigree showed X-linkage recessive inheritance pattern, and pathogenic mutation （c.499C〉T） was identified in the proband and his family member, which led to a premature termination prior to the entire POU domains. This mutation co-segregated with bearing loss in this family. No mutation ofPOU3F4 gene was found in 834 controls. Conclusions： A nonsense mutation is identified in a family displaying the pedigree consistent with X-linked recessive pattern in POU3F4 gene. In addition, we may provide molecular diagnosis and genetic counseling for this family.

Surgical management of newborns with combined tracheoesophageal fistula, esophageal atresia, and duodenal obstruction

To the Editor: The incidence of esophageal atresia (EA) along with tracheoesophageal fistula (TEF) is approximately 1/3000 in newborns.[1] A large population study revealed that 46% of patients with TEF/EA had at least one of the other vertebral, anal, cardiac, tracheal, esophageal, renal, and limb (VACTERL) malformations.[2] Duodenal obstruction has an incidence of 1/7000 live births and can be caused by duodenal atresia (DA) or annular pancreas (AP).[3] AP is an uncommon congenital anomaly, and duodenal obstruction most commonly presents in the infancy or early childhood of patients.[4] The incidence of DA combined with EA varies between 3% and 6%,[5] and DA combined with EA is often associated with significant morbidity and mortality.[6]

Clinical Auditory Phenotypes Associated with GATA3 Gene Mutations in Familial Hypoparathyroidism-deafness-renal Dysplasia Syndrome

Background： Hypoparathyroidism-deafness-renal dysplasia （HDR） syndrome is an autosomal dominant disorder primarily caused by haploinsufficiency of GATA binding protein 3 （GATA3） gene mutations, and hearing loss is the most frequent phenotypic feature. This study aimed at identifying the causative gene mutation for a three-generation Chinese t;amily with HDR syndrome and analyzing auditory phenotypes in all familial HDR syndrome cases. Methods： Three affected family members underwent otologic examinations, biochemistry tests, and other clinical evaluations. Targeted genes capture combining next-generation sequencing was pertbrmed within the family. Sanger sequencing was used to confirm the causative mutation. The auditory phenotypes of all reported familial H DR syndrome cases analyzed were provided. Results： In Chinese family 712 l, a heterozygous nonsense mutation c.826C〉T （p.R276＊） was identified in GA TA3. All the three affected members suffered from sensorineural deafness and hypocalcemia; however, renal dysplasia only appeared in the youngest patient. Furthermore, an overview of thirty HDR syndrome families with corresponding GATA3 mutations revealed that hearing impairment occurred earlier in the younger generation in at least nine familial cases （30%） and two thirds of them were found to carry premature stop mutations. Conclusions： This study highlights the phenotypic heterogeneity of HDR and points to a possible genetic anticipation in patients with HDR, which needs to be further investigated.

Acid Phosphatase Activity May Affect the Tuber Swelling by Partially Regulating Sucrose-mediated Sugar Resorption in Potato

APase activity is involved in regulating many physiological and developmental events by affecting the resorption process. In this study, we investigate the role of APase activity in tuber development in potato. APase activities were mainly localized in cytoplasm, gaps among cells and stroma of amyloplasts of parenchyma cells at the stage of tuber swelling. AP1, encoding a putative APase, was also highly expressed in swelling tubers and a low level of expression was observed in elongated stolons and matured tubers. Inhibition of APase activity by applying Brefeldin A, an inhibitor of APase production and secretion, significantly suppressed the tuber swelling and moderately affected the stolon elongation and the tuberization frequency. During tuber development, sucrose serves as the main soluble sugar for long-distance transportation and resorption. Moreover, inhibition of APase activity by Brefeldin A markedly reduced the sucrose content in tubers and further decreased the starch accumulation, suggesting that the function of APase in regulating the tuber swelling might be at least partially mediated by the sugar resorption. Exogenous sucrose treatments further indicate the important role of sucrose-mediated sugar resorption in tuber swelling. These results suggest that the APase activity might affect the tuber swelling by partially regulating the sucrose-mediated sugar resorption.