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| 1 | The ReaxFF reactive force-field: development, applications and future directions显示文摘The reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material properties.Methods based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a system.Alternatively,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger scales.Such methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive events.The ReaxFF method was developed to help bridge this gap.Approaching the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM calculations.This article provides an overview of the development,application,and future directions of the ReaxFF method. | Thomas P Senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin Chad Junkermeier Roman Engel-Herbert Michael J Janik Hasan Metin Aktulga Toon Verstraelen Ananth Grama Adri CT van Duin | 2016 | npj Computational Materials2016，，1： | 22 |
| 2 | Wuweizisu C from Schisandra chinensis decreases membrane potential in C6 glioma cells显示文摘瞄准:为了学习 dibenzocyclooctadiene 的效果, lignans 从五味子 chinensis 孤立,例如 wuweizisu C, gomisin N, gomisin A,和 schisandrin,在在 C6 glioma 房间的膜潜力上。方法:膜潜力被在装载 DiBAC 的 glioma 房间测量荧光变化估计。结果:Wuweizisu C 减少了以一种集中依赖者方式的膜潜力。然而, Gomisin N 和 gomisin A 证明微分调整和没有变化被 schisandrin 或 dimethyl-4,4'-dimethoxy-5,6,5' 导致, 6'-dimethylene dioxybipheny 1-2,2'-dicarboxylate,合成的药源于 dibenzocyclooctadiene lignans。我们没发现 G I/O 蛋白质, phospholipase C,和 wuweizisu 上的细胞外的 Na + 膜潜力的导致 C 的减少。由自己的 Wuweizisu C 没改变细胞内部的 Ca 2+[Ca 2+] i 集中,但是减少 C6 glioma 房间的 ATP-indu-ced Ca 2+ 增加。根本,集中在这研究使用了的 4 lignans 没在房间生存能力上导致任何效果。而且,我们在 PC 12 neuronal 房间由 wuweizisu C 发现膜的类似的减少潜在。结论:我们的结果建议在膜潜力和调整的减少[Ca 2+] 由 wuweizisu C 的 i 集中能是 wuweizisu C 的重要行动机制。 | Young-whan CHOI Kyeok KIM Ji-yeong JO Hyo-lim KIM You-jin LEE Woo-jung SHIN Santosh J SACKET Mijin HAN Dong-soon IM | 2008 | Acta Pharmacologica Sinica2008，29，9： | 5 |
| 3 | Features of extrahepatic metastasis after radiofrequency ablation for hepatocellular carcinoma显示文摘BACKGROUND Extrahepatic metastasis(EHM)of hepatocellular carcinoma(HCC)is associated with poor outcomes.However,the clinical features and risk factors of EHM of HCC after radiofrequency ablation(RFA)remain unclear.AIM To elucidate the characteristics and risk factors of EHM after RFA for HCC.METHODS From January 2008 to December 2017,we retrospectively enrolled 661 patients who underwent RFA as first-line treatment for HCC at 2 tertiary hospitals.The inclusion criteria were age≥18 years,a diagnosis of HCC,and treatment-naivety.Abdominal computed tomography(CT)or magnetic resonance imaging(MRI)and alpha-fetoprotein measurements were routinely performed at 1 mo after RFA and followed-up at intervals of 3-6 mo.Univariate analyses were performed using the chi-squared test or Student’s t-test,and univariate and multivariate analyses were performed via logistic regression,as appropriate.RESULTS EHM was diagnosed in 44 patients(6.7%)during a median follow-up period of 1204 days.The 10-year cumulative rate of HCC recurrence and EHM was 92.7%and 33.7%,respectively.Initial recurrence was most often intrahepatic,and the rate of extrahepatic recurrence at initial recurrence was only 1.2%.The median time to the diagnosis of EHM was 2.68 years,and 68.2%of patients developed EHM within 2 years of the first recurrence,regardless of recurrence-free survival and 75.0%of patients developed EHM within 5 years after first recurrence.EHM was mostly diagnosed via abdominal CT/MRI in 33(75.0%)and 38 of 44 patients(86.4%)with EHM had either positive abdominal CT scan results or serum AFP level elevation.In multivariate analysis,recurrence-free survival<2 years,ablation zone/tumor size<2,and alpha-fetoprotein level>400 IU/mL were associated with a high EHM risk.CONCLUSION EHM occurs following multiple intrahepatic recurrences after RFA and combined contrast-enhanced abdominal CT and serum AFP were useful for surveillance.Patients especially with high-risk factors require close follow-up for EHM. | Jae H Yoon Young J Goo Chae-Jun Lim Sung K Choi Sung B Cho Sang S Shin Chung H Jun | 2020 | World Journal of Gastroenterology2020，26，32： | 3 |
| 4 | 青少年甘油磷酸胆碱代谢和心血管病的危险因素:一项队列研究显示文摘甘油磷酸胆碱(glycerophosphocholine,GPC)代谢物可调节动脉粥样硬化,从而导致心血管病风险。临床前期心血管病可能从青春期就开始。研究人员应用靶向血清脂质组学鉴定一组新的GPC,并测试在青春期时这些GPC中的任何一种是否与心血管病传统危险因子,如过量内脏脂肪、升高的血压、胰岛素抵抗和致动脉粥样硬化血脂异常相关。 | Syme C Czajkowski S Shin J Abrahamowicz M Leonard G Perron M Richer L Veillette S Gaudet D Strug L Wang Y Xu H Taylor G Paus T Bennett S Pausova Z 刘莉 叶鹏 | 2016 | 中华高血压杂志2016，24，10： | 3 |
| 5 | Estimates of worldwide burden of cancer in 2008:GLOBOCAN 2008显示文摘 | Ferlay J Shin HR Bray F | 2010 | International Journal of Cancer2010，，12： | 3 |
| 6 | Modification of Mg2Si morphology in squeeze cast Mg-Al-Zn-Si alloys by Ca or P addition 显示文摘 | Kim J J Kim K H Shin K S | 1999 | Scripta Materialia1999，41，3： | 3 |
| 7 | The quality of reconstructed 3D images in mutidetector-row helical CT: experimental study involving scan parameters显示文摘 | Shin J H Lee H K Choi C G | 2002 | Korean J Radiol2002，3，1： | 2 |
| 8 | Fault diagnosis and temperature sensor recovery for an air-handling unit显示文摘 | LEE W Y HOUSE J M SHIN D R | 1997 | ASHRAE Transactions1997，，： | 2 |
| 9 | Insulinoma: pathophysiology, localization and management显示文摘 | Joyce J Shin Phillip Gorden Steven K Libutti | 2010 | Future Oncol2010，，2： | 2 |
| 10 | Low resistivity indium tin oxide films deposited by unbalanced DC magnetron sputtering 显示文摘 | Shin S H Shin J H Park K J | 1999 | Thin Solid Films1999，341，12： | 1 |
| 11 | Cecropin A - magainin 2 hybrid peptides having potent antimicrobial activity with low hemolytic effect显示文摘 | Shin S Y Kang J H Lee M K | 1998 | Biochem Mol Biol Int1998，44，6： | 1 |
| 12 | Comparative estrogenic effects of p-nonylphenol by 3-day uterotrophic assay and female pubertal onset assay显示文摘 | KIM HS SHIN JH MOON H J | 2002 | Reprod Toxicol2002，16，3： | 1 |
| 13 | Continuing evolution of H9 influenza viruses in Korean poultry显示文摘 | Lee Y J Shin J Y Song | 2007 | Virology2007，359，2： | 1 |
| 14 | lntra-Task Voltage Scheduling for Low-Energy Hard Real-Time Applieations显示文摘 | Shin D Kim J Lee S | 2001 | IEEE Design and Test of Computers2001，18，2： | 1 |
| 15 | A comparative study on retrogradation of dee starch gels by DSC, x-ray and a-amylase methods 显示文摘 | KIM J O KIM W S SHIN M S | 1997 | Starch/Starke1997，49，2： | 1 |
| 16 | An anti-apoptotic protein human survivin is a direct inhibitor of Caspase-3 and-7显示文摘 | Sung B J Cho YS Kim H J Ha NC Hwang JI | 2001 | Biochenistry2001，40，4： | 1 |
| 17 | Calcium zinc borosilicate glass with high thermal expansion coefficient for LTCC Applications显示文摘 | PARK J S KIM Y SHIN H | 2008 | J Am Ceram Soc2008，91，11： | 1 |
| 18 | Berberine activates GLUT1-mediated glueose uptake in 3T3-L1 adipoeytes显示文摘 | KIM S H SHIN E J KIM E D | 2007 | Biol Pharm Bull2007，30，： | 1 |
| 19 | Microalgal growth enhancement by levoglucosan isolated from the green seaweed Monostroma nitidum 显示文摘 | Luyen H Q Cho J Shin H | 2007 | Journal of Applied Phycology2007，19，2： | 1 |
| 20 | Abstracting Access Patterns of Dynamic Memory Using Regular Expressions 显示文摘 | Jeon J Shin K Han H | 2008 | ACM Transactions on Architecture and Code Optimization2008，5，4： | 1 |
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