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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 | 对骨折内固定术后早期感染者保留内固定物的策略显示文摘背景:开放复位内固定术后,在内固定物存在的情况下治疗伤口深部感染极为棘手,关于治疗方案的使用,文献报道甚少。本研究旨在探讨骨折内固定术后6周内发生感染后保留内固定物直至骨性愈合的可能性。方法:通过回顾3个I级创伤中心以往的病历和创伤登记表,共纳入121例新鲜骨折患者,这些患者术中细菌培养均为阳性,内固定术后6周内共123处创口发生感染。统计保留内固定物并获骨折愈合者的比率,评价预测其治疗成败的指标。结果:86例患者(87处骨折;71%)经手术清创、保留内固定物和敏感抗生素治疗获得骨折愈合。治疗失败的有关因素包括开放性骨折(p=0.03)和髓内钉固定(p=0.01)。其他非明显相关但有相关倾向的变量包括吸烟、假单胞菌感染以及累及股骨、胫骨、踝部或足部的骨折。结论:骨折内固定术后深部感染者可通过手术清创、敏感抗生素治疗及保留内固定物成功获得骨折愈合。这些结果可通过基于危险基因、特定菌种和有关的内固定种类对患者进行选择而获得改善。 | Marschall Berkes, MD William T. Obremskey, MD MPH, Brian Scannell, MD J. Kent Ellington, MD Robert A. Hymes, MD Michael Bosse, MD, and the Southeast Fracture Consortium 黄哲元(译) 丁真奇(译) | 2010 | 中华骨科杂志2010，30，9： | 21 |
| 3 | 早产儿视网膜病变早期治疗(ETROP)过程中发生视网膜脱离眼的预后显示文摘研究对象:在早产儿视网膜病变早期治疗(ETROP)研究中因早产儿视网膜病变(ROP)而发生视网膜脱离眼的结构以及功能改变。
研究方法:加入ETROP研究中的新生儿患有双眼高危阈前ROP,随即对其一眼进行早期治疗,另一眼进行传统治疗。只有单眼患病的早产儿。随机对高危阈前ROP眼进行早期治疗或传统治疗。当视网膜脱离被发现时。研究者会继续观察患者病变或对其行视网膜玻璃体手术(如巩膜加压术以肜或者玻璃体切除术)。在矫正9月龄时,对患者视网膜状况进行评估并使用条栅视敏度(grating acuity)对患儿视力进行检测。
研究结果:401例高危阈前ROP患者加入了ETROP研究。63例患者(89只眼)发生了视网膜脱离。对其中56例患者(78只眼)进行了随访。21例患者(38%)的视网膜脱离发生于双眼。其中30只眼分级为4A,14只眼为4B,16只眼为5级。余下的18只视网膜脱离眼未进行分级。对11例患者(12只眼)监控病情变化,52例患者(66只眼)行玻璃体视网膜手术。行玻璃体切除伴或不伴有巩膜加压术的56只眼中有17只(30%)在患者9月龄时保持或达到了黄斑复位;仅行巩膜加压术的10只眼中,6只(60%)达到;未行手术的12只眼中,2只(17%)达到。78只眼中有13只(17%)达到了较好的视力水平(I〉1.85cycles/degree)。达到正常视力水平(≥3.70cycles/degree)的6只眼的视网膜脱离分级均为4A(其分别为6只未行手术眼中的1眼,6只行巩膜加压术眼中的3眼。18只行玻璃体切除术眼中的2眼)。对11只视网膜脱离达5级的患眼行玻璃体视网膜手术。
治疗结果为6只眼无光感,3只眼仅有光感,2只眼只能看清低视力表。结论:在ETROP的研究中,ROP导致视网膜脱离的治疗结果普遍较差。因视网膜脱离行玻璃体视网膜手术的48只眼中,有16只眼黄斑未发生脱离。手术修复4A级视网膜脱离的24只眼中,有5只(21%)在术后达到了正常视力水平。对视网膜脱离5级眼行玻璃体视网膜手术可以使其达到结构复位,但功能恢复不佳。 | Michael X. Repka Betty Tung William V. Good Michael Shapiro Antonio Capone Jr John D. Baker Charles C. Barr Dale L. Phelps W. A. J. van HewvenMD John D. Baker,MD Charles C. Barr,MD Dale L. Phelps,MD IV. A. J. van Heuven 张弛(译) | 2006 | 美国医学会眼科杂志(中文版)2006，18，3： | 4 |
| 4 | Neural network reactive force field for C,H,N,and O systems显示文摘Reactive force fields have enabled an atomic level description of a wide range of phenomena,from chemistry at extreme conditions to the operation of electrochemical devices and catalysis.While significant insight and semi-quantitative understanding have been drawn from such work,the accuracy of reactive force fields limits quantitative predictions.We developed a neural network reactive force field(NNRF)for CHNO systems to describe the decomposition and reaction of the high-energy nitramine 1,3,5-trinitroperhydro-1,3,5-triazine(RDX).NNRF was trained using energies and forces of a total of 3100 molecules(11,941 geometries)and 15 condensed matter systems(32,973 geometries)obtained from density functional theory calculations with semi-empirical corrections to dispersion interactions.The training set is generated via a semi-automated iterative procedure that enables refinement of the NNRF until a desired accuracy is attained.The root mean square(RMS)error of NNRF on a testing set of configurations describing the reaction of RDX is one order of magnitude lower than current state of the art potentials. | Pilsun Yoo Michael Sakano Saaketh Desai Md Mahbubul Islam Peilin Liao Alejandro Strachan | 2021 | npj Computational Materials2021，，1： | 3 |
| 5 | Outcome After Hepatectomy for Multiple (Four or More) Colorectal Metastases in the Era of Effective Chemotherapy显示文摘 | Peter Kornprat MD William R. Jarnagin MD FACS Mithat Gonen PhD Ronald P. DeMatteo MD FACS Yuman Fong MD FACS Leslie H. Blumgart MD FACS FRCS Michael D'Angelica MD FACS | 2007 | Annals of Surgical Oncology2007，，3： | 3 |
| 6 | Methanolic extract of Abrus precatorius promotes breast cancer MDA-MB-231 cell death by inducing cell cycle arrest at G0/G1 and upregulating Bax显示文摘Objective:To determine the anti-proliferative activity of Abrus precatorius(A.precatorius)leaf extracts and their effect on cell death.Methods:A.precatorius leaves were extracted successively with hexane,ethyl acetate and methanol by Soxhlet extraction.Aqueous extract was prepared by decoction at 50 ℃.Extracts of A.precatorius leaves were used to treat selected cancer and normal cell lines for72 h.Furthermore,3-(4,5-dimethyl thiazol-2-yl)2,5-diphenyl tetrazolium bromide assay was performed to determine cell viability.Analysis of cell cycle arrest,apoptosis assay and apoptosis protein expressions were determined by flow cytometry.Results:Methanolic extract of A.precatorius leaves showed the lowest IC50 on MDA-MB-231 cells at(26.40±5.40)μg/mL.Flow cytometry analysis revealed that cell arrest occurred at G0/G1 phase and the apoptosis assay showed the occurrence of early apoptosis at 48 h in MDAMB-231 cells treated with methanolic extract of A.precatorius leaves.Methanolic extract of A.precatorius leaves induced apoptosis by upregulation of Bax,p53 and caspase-3 and downregulation of Bcl-2.Conclusions:Methanolic extract of A precatorius leaves promotes MDA-MB-231 cell death by inducing cell cycle arrest and apoptosis possibly via the mitochondrial-related pathway. | Wan Suriyani Wan-Ibrahim Norzila Ismail Siti Farhanah Mohd-Salleh Aidy Irman Yajid Michael Pak-KaiWong Mohd Nizam Md Hashim | 2019 | Asian Pacific Journal of Tropical Biomedicine2019，9，6： | 2 |
| 7 | 鞘内注射吗啡预处理激活大鼠δ、κ、μ受体致心肌保护显示文摘背景鞘内注射小剂量吗啡可产生与静脉注射吗啡相似的心肌保护作用,但鞘内注射吗啡预处理(IT—MPC)与缺血预处理(IPC)作用强度的差别还未知,IT-MPC是否由阿片类受体所介导也未阐明。因此,本实验比较IT—MPC与IPC作用强度差别并探讨阿片类受体的作用。方法80只SD大鼠麻醉后开胸,成功置入鞘内导管后随机分为13组(n=6—7)。IPC组接受3次5分钟缺血-5分钟再灌注的心肌IPC(阻闭左冠状动脉),随之给予30分钟缺血-2小时再灌注诱导心肌缺血再灌注(IR)损伤。IT-MPC组按剂量不同分为4个亚组(分别是0.03、0.3、3及30μg/kg),以3次5分钟注射-5分钟间停的模式平均注入鞘内,随之诱导IR损伤。静脉注射吗啡预处理组(IV-MPC)组经静脉给予吗啡300μg/kg,对照组鞘内给予10μl生理盐水。受体阻滞剂组选择在IT—MPC(3μg/kg)前分别给予选择性δ、κ、μ受体阻滞剂NTD、nor-BNI及CTOP,以评价阿片类受体亚型的作用。通过2,3,5-tripheny ltetrazolium染色,计算心肌梗死面积(IS),即梗死心肌占缺血危险区(AAR)的百分比。结果与对照组相比,鞘内注射0.3~30μg/kg吗啡降低心肌IS,3组IS/AAR分别为33%±10%(0.3μg/kg)、29%±10%(3μg/kg)、29%±16%(30μg/kg),对照组为53%±8%(P〈0.01)。IT-MPC降低心肌IS/AAR程度与IV-MPC(33%±6%,P=0.84)及IPC(22%±4%,P=0.41)相近。注射选择性受体阻滞剂后,由IT-MPC(3μg/kg)产生的心肌预处理效果降低(NTD+IT-MPC,50%±9%:nor-BNI+IT-MPc,43%±6%;CTOP+IT—MPC,53%±9%;与对照组相比,P=0.14)。结论IT—MPC产生与IPC及IV—MPC相近的心肌保护作用,其机制涉及到δ、κ、μ受体。 | Rui Li Gordon T. C. Wong Tak Ming Wong Ye Zhang, MD Zhengyuan Xia Michael G. Irwin 潘鹏(译) 李文志(校) | 2009 | 麻醉与镇痛2009，，6： | 2 |
| 8 | Pneumatosis intestinalis显示文摘 | R. Michael Boerner MD PhD Daniel B. Fried MPH David M. Warshauer MD Dr. Kim Isaacs MD PhD | 1996 | Digestive Diseases and Sciences1996，，11： | 2 |
| 9 | Adjuvant Chemoradiation for Pancreatic Adenocarcinoma: The Johns Hopkins Hospital—Mayo Clinic Collaborative Study显示文摘 | Charles C. Hsu MD PhD Joseph M. Herman MD MSc Michele M. Corsini MD Jordan M. Winter MD Matthew D. Callister MD Michael G. Haddock MD John L. Cameron MD Timothy M. Pawlik MD MPH Richard D. Schulick MD Christopher L. Wolfgang MD PhD Daniel A. Laheru MD | 2010 | Annals of Surgical Oncology2010，，4： | 2 |
| 10 | Adrenocorticosteroid therapy in alcoholic hepatitis显示文摘 | Bennett L. Blitzer MD Milton G. Mutchnick MD Prakash H. Joshi MD Michael M. Phillips MD J. Michael Fessel MD Harold O. Conn MD | 1977 | The American Journal of Digestive Diseases1977，，6： | 2 |
| 11 | Acute pancreatitis and organ failure: Pathophysiology, natural history, and management strategies显示文摘 | Michael G. T. Raraty FRCS PhD Saxon Connor FRACS David N. Criddle PhD Robert Sutton DPhil FRCS John P. Neoptolemos MA MD FRCS | 2004 | Current Gastroenterology Reports2004，，2： | 2 |
| 12 | Does Complete Resection of Melanoma Metastatic to Solid Intra-Abdominal Organs Improve Survival?显示文摘 | Thomas F. Wood MD L. Andrew DiFronzo MD D. Michael Rose MD Philip I. Haigh MD FRCSC Stacey L. Stern MS Leslie Wanek DrPH Richard Essner MD FACS Donald L. Morton MD FACS | 2001 | Annals of Surgical Oncology2001，，8： | 2 |
| 13 | The year in Cardiothoracic and Vascular Anesthesia:Selected Highlights From 2009显示文摘 | Harish Ramakrishna, MD, FASE Jens Fassl, MD Ashish Sinha, MD Prakash Patel, MD Hynek Riha, MD, DEAA, FCCP Michael Andritsos, MD Insung Chung,MD John G.T. Augoustides, MD, FASE, FAHA | 2010 | 麻醉与监护论坛2010，17，3： | 2 |
| 14 | Endoscopic management of biliary complications after orthotopic liver transplantation显示文摘 | Deepak V. Gopal MD FRCP(C) Patrick R. Pfau MD Michael R. Lucey MD FRCP(I) | 2003 | Current Treatment Options in Gastroenterology2003，，6： | 2 |
| 15 | Acidosis, oxygen, and interference with mitochondrial permeability transition pore formation in the early minutes of reperfusion are critical to postconditioning’s success显示文摘 | Michael V. Cohen MD Xi-Ming Yang James M. Downey | 2008 | Basic Research in Cardiology2008，，5： | 2 |
| 16 | Bridging Locoregional Therapy for Hepatocellular Carcinoma Prior to Liver Transplantation显示文摘 | Jason T. Heckman MD Michael B. deVera MD J. Wallis Marsh MD MBA Paulo Fontes MD Nikhil B. Amesur MD Shane E. Holloway MD Michael Nalesnik MD David A. Geller MD Jennifer L. Steel PhD T. Clark Gamblin MD MS | 2008 | Annals of Surgical Oncology2008，，11： | 2 |
| 17 | Liver Resection for Metastatic Colorectal Cancer in Patients with Concurrent Extrahepatic Disease: Results in 127 Patients Treated at a Single Center显示文摘 | Darren R. Carpizo PhD Chandrakanth Are MD William Jarnagin MD Ronald DeMatteo MD Yuman Fong MD Mithat G?nen PhD Leslie Blumgart MD Michael D'Angelica MD | 2009 | Annals of Surgical Oncology2009，，8： | 2 |
| 18 | Preoperative CA 19-9 and the Yield of Staging Laparoscopy in Patients with Radiographically Resectable Pancreatic Adenocarcinoma显示文摘 | Shishir K. Maithel MD Stephen Maloney MD Corrine Winston MD Mithat G?nen PhD Michael I. D'Angelica MD Ronald P. DeMatteo MD William R. Jarnagin MD Murray F. Brennan MD Peter J. Allen MD | 2008 | Annals of Surgical Oncology2008，，12： | 2 |
| 19 | Perihepatic Lymph Node Micrometastases Impact Outcome after Partial Hepatectomy for Colorectal Metastases显示文摘 | Joseph J. Bennett MD Carl R. Schmidt MD David S. Klimstra MD Stephen R. Grobmyer MD Nicole M. Ishill MS Michael D'Angelica MD Ronald P. DeMatteo MD Yuman Fong MD Leslie H. Blumgart MD William R. Jarnagin MD | 2008 | Annals of Surgical Oncology2008，，4： | 2 |
| 20 | Selection of Patients for Resection of Hepatic Colorectal Metastases: Expert Consensus Statement显示文摘 | Chusilp Charnsangavej MD Bryan Clary MD Yuman Fong MD Axel Grothey MD Timothy M. Pawlik MD MPH Michael A. Choti MD MBA | 2006 | Annals of Surgical Oncology2006，，10： | 2 |
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