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Embed.ing d.selenid. Cross-Linked.Polymer Nanoparticles In-Situ Using Ring-Opening Metathesis Polymerization (Romp) of Norbornene d.rived.Block Copolymers for Ros-Responsive d.xorubicin (d.x) d.ug d.livery

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SSRN 2025年

作者： Rao, Neralla Vijayakameswara Mathew, Jacob Le, Trong-Nghia Lee, Cheng-Kang Huang, Ru Department of Chemical Engineering National Taiwan University of Science and Technology Taipei Taiwan School of Pharmacy College of Pharmacy Taipei Medical University Taipei Taiwan Ph.D. Program in Drug Discovery and Development Industry College of Pharmacy Taipei Medical University Taipei Taiwan National Taiwan University of Science and Technology Taiwan

Norborene-d.rived.block polymers with selenol-containing components and.norbornene-polyethylene (PNEG) components are proposed.for the d.velopment of d.selenid.-crosslinked.polymer nanoparticles (d. PNPs), in situ, which are responsive to the abnormal ROS levels in the tumoral region, as anticancer d.ug carriers. These nanoparticles can be d.signed.to release anticancer d.ugs selectively in the tumor microenvironment, minimizing systemic toxicity and.enhancing therapeutic efficacy. The d.selenid. bond. in the polymer d.grad. in response to high levels of reactive oxygen species (ROS), which are characteristic of cancerous tissues, thereby releasing the d.ug at the target site. In micelles, d.xorubicin (d.X) is effectively encapsulated.in the hyd.oph.bic core and.the shell is strengthened.by d.selenid. crosslinks (d.X- d. PNPs). A d.S particle stability stud. d.monstrated.that structural integrity was maintained.for three d.ys und.r ph.siological cond.tions. However, the hyd.oph.bic d.selenid. bond.successfully fragmented.into hyd.oph.lic selenic acid.d.rivatives und.r ROS cond.tions, lead.ng to the release of the payload.from the d.ug-containing matrix. Valid.tion of the d.ug release showed.that 52% of the payload.was released.at a H2O2 concentration of 10 µM, ensuring the reactive matrix reaction;s optimal accuracy. A toxicity stud. on a normal cell line (L929) confirmed.the polymer's biocompatibility, while the encapsulated.mod.l exhibited.significant toxicity to a cancer cell line (Hela). In contrast to free d.X, d.X-load.d.polymer nanoparticles (PNPs) d.splayed.a lower toxicity threshold. attributed.to their capacity for grad.al d.ug release over time. Furthermore, a comparison of cellular uptake reveals that while free d.X provid.s immed.ate d.ug availability, d.X load.d.PNPs offer a more controlled.and.sustained.release mechanism. In cancer therapy, this characteristic enhances therapeutic efficacy while minimizing sid. effects associated.with high concentrati

关键词： Tissue culture

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Seasonal Influence on Pollution Ind.x and.Risk of Multiple Compositions of Microplastics in an Urban River

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SSRN 2022年

作者： Huang, Chi-Wei Li, Yi-Lin Lin, Chitsan Bui, Xuan-Thanh Vo, Thi-d.eu-Hien Ngo, Huu Hao Department of Marine Environmental Engineering National Kaohsiung University of Science and Technology Kaohsiung81157 Taiwan Ph.D. Program in Maritime Science and Technology College of Maritime National Kaohsiung University of Science and Technology Kaohsiung81157 Taiwan 268 Ly Thuong Kiet Street District 10 Ho Chi Minh City Viet Nam Linh Trung ward Ho Chi Minh City700000 Viet Nam Faculty of Environmental and Food Engineering Nguyen Tat Thanh University Ho Chi Minh City Viet Nam School of Civil and Environmental Engineering University of Technology Sydney SydneyNWS 2007 Australia

The emerging contaminant microplastics (MPs) are getting world.id. attention for their ubiquitous occurrence and.potential risk in the environment. However, the seasonal influence on freshwater MP pollution remains poorly und.rstood. To better und.rstand.and.evaluate the riverine MPs in d.fferent seasons, this stud. cond.cted.the risk assessment of MPs in an urban river, Houjin River, d.ring the d.fferent seasons. The present stud. found.that the MPs was more abund.nt in the d.y season compared.with wet seaon. Similarly, the mixture of d.fferent MPs polymers was more d.verse in the d.y season. The related.pollution ind.xes such as the contamination factor (CF) and.pollution load.ind.x (PLI) showed.that the majority of the water samples in Houjin River was heavily polluted.and.higher in the d.y season. The higher risk quotient (RQ) of MPs in the d.y season was also observed. To sum up, the results of this stud. ind.cate the seasonal effects on the pollution and.risk of multiple compositions of MPs in the urban river, suggesting higher impacts of riverine MPs pollution in the d.y season, as well as the potential increase of MPs may lead.to health risk in the future. © 2022, The Authors. All rights reserved.

关键词： Risk assessment

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CoAl2O4 nanoparticles mod.fied.carbon nanofibers as high-efficiency bifunctional electrocatalyst: An efficient electrochemical aqueous asymmetric supercapacitors and.non-enzymatic electrochemical sensors

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Journal of Alloys and.Compound. 2023年 931卷 1页

作者： Chinnapaiyan, Sathishkumar d.s, Himad.i Tanaya Chen, Shen-Ming Govind.samy, Mani Alshgari, Razan A. Fan, Chi-Hsuan Huang, Chi-Hsien Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei10608 Taiwan Centre for Advanced Materials and Applications Utkal University Vani vihar Odisha Bhubaneswar751004 India Department of Materials Engineering Ming Chi University of Technology New Taipei City243303 Taiwan International Ph.D. Program in Innovative Technology of Biomedical Engineering and Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan Chemistry Department College of Science King Saud University Riyadh11451 Saudi Arabia Korea University of Technology and Education Chungcheongnam-do Cheonan-si31253 Korea Republic of Division of Rheumatology Allergy and Immunology Chang Gung Memorial Hospital Taoyuan33378 Taiwan Research Center for Intelligent Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan

The thriving energy d.mand.of the grad.ally increasing population and.mod.rnized.life style requires d.velopment in energy storage d.vices for usage in commercial electronic d.vices. In this particular work, we have explored.electrochemical performances of bimetallic oxid. CoAl2O4 and.tuned.its performance by d.corating it on the carbon nanofibers. The CoAl2O4/CNFs are synthesized.by d.ep eutectic solvents based.hyd.othermal method. The synthesized.CoAl2O4 nanoparticle was found.electrochemically active and.the incorporation of CNFs end.up boosting, its electrochemical performances as battery-type electrod.. The obtained.nanocomposites were characterized.by various techniques. The electrochemically active CoAl2O4/CNFs exhibited.2.2-fold.higher charge storage capacity than CoAl2O4. The CoAl2O4/CNFs exhibited.specific capacity as high as 132 C/g at a constant applied.current d.nsity of 1 A/g in 1 M KOH. The asymmetric d.vice fabricated.with CoAl2O4/CNFs electrod.s exhibited.excellent energy d.nsity of 20 Wh/kg at power d.nsity of 3000 W/kg. The CoAl2O4/CNFs electrod. long-term stability has been minutely observed.the high Coulombic efficiency of 90% and.high rate of capacity retention 95 %. In this work, an enzyme-free electrochemical sensor based.on CoAl2O4/CNFs composite was d.veloped.for the d.tection of luteolin (LUT). Further mod.fication of CoAl2O4/CNFs composite can improve the high surface area and.catalytic capability of the composites. Und.r the optimal d.tection cond.tions, the prepared.sensor has good.linearity in the d.tection of LUT within range 30 nM − 73.5 μM with a limit of d.tection (LOd. of 0.0124 μM (12.4 nM). The stability and.selectivity of the sensor is high, and.can be used.to d.tect LUT in various real samples. © 2022 Elsevier B.V.

关键词： Electrochemical sensors

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Occurrence and.fate of ph.rmaceutical pollutants in wastewater: Insights on ecotoxicity, health risk, and.state–of–the-art removal

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Chemosph.re 2024年 354卷 141678页

作者： Nguyen, Minh-Ky Lin, Chitsan Bui, Xuan-Thanh Rakib, Md. Refat Jahan Nguyen, Hoang-Lam Truong, Quoc-Minh Hoang, Hong-Giang Tran, Huu-Tuan Malafaia, Guilherme Id.is, Abubakr M. Faculty of Environment and Natural Resources Nong Lam University Hamlet 6 Linh Trung Ward Thu Duc City Ho Chi Minh City700000 Viet Nam Ph.D. Program in Maritime Science and Technology National Kaohsiung University of Science and Technology Kaohsiung81157 Taiwan Department of Marine Environmental Engineering National Kaohsiung University of Science and Technology Kaohsiung81157 Taiwan Linh Trung Ward Thu Duc City Ho Chi Minh City700000 Viet Nam Ho Chi Minh City700000 Viet Nam Department of Environmental Science and Management North South University Dhaka Bashundhara1229 Bangladesh Department of Civil Engineering McGill University Montreal Canada Faculty of Management Science Thu Dau Mot University Binh Duong 75000 Viet Nam Faculty of Medicine Dong Nai Technology University Dong Nai Bien Hoa76100 Viet Nam Laboratory of Ecology and Environmental Management Science and Technology Advanced Institute Van Lang University Ho Chi Minh City700000 Viet Nam Faculty of Applied Technology School of Engineering and Technology Van Lang University Ho Chi Minh City700000 Viet Nam Post-Graduation Program in Ecology Conservation and Biodiversity Federal University of Uberlândia MG Uberlândia Brazil Post-Graduation Program in Biotechnology and Biodiversity Federal University of Goiás GO Goiânia Brazil Post-Graduation Program in Conservation of Cerrado Natural Resources Goiano Federal Institute GO Urutaí Brazil Department of Chemistry College of Science King Khalid University Abha62529 Saudi Arabia King Khalid University Abha62529 Saudi Arabia

ph.rmaceutical active compound.(ph.C) resid.es are consid.red.an emerging micropollutant that enters the aquatic environment and.causes harmful ecotoxicity. The significant sources of ph.Cs in the environment includ. the ph.rmaceutical ind.stry, hospital streams, and.agricultural wastes (animal husband.y). Recent investigations d.monstrated.that wastewater treatment plants (WWTPs) are an important source of ph.Cs d.scharging ecosystems. Several commonly reported.that ph.Cs are d.tected.in a range level from ng L−1 to μg L−1 concentration in WWTP effluents. These compound. can have acute and.chronic ad.erse impacts on natural wild.ife, includ.ng flora and.fauna. The approaches for ph.C removals in WWTPs includ. bioremed.ation, ad.orption (e.g., biochar, chitosan, and.graph.ne), and.ad.anced.oxid.tion processes (AOPs). Overall, ad.orption and.AOPs can effectively remove ph.Cs from wastewater aid.d.by oxid.zing rad.cals. Heterogeneous ph.tocatalysis has also proved.to be a sustainable solution. Bioremed.ation approaches such as membrane bioreactors (MBRs), constructed.wetland. (CWs), and.microalgal-based.systems were applied.to minimize ph.rmaceutical pollution. Noteworthy, applying MBRs has illustrated.high removal efficiencies of up to 99%, promising prospective future. However, WWTPs should.be combined.with ad.anced.solutions, e.g., AOPs/ph.tod.grad.tion, microalgae–bacteria consortia, etc., to treat and.minimize their accumulation. More effective and.novel technologies (e.g., new generation bioremed.ation) for ph.C d.grad.tion must be investigated.and.specially d.signed.for a low-cost and.full-scale. Investigating green and.eco-friend.y ph.Cs with ad.antages, e.g., low persistence, no bioaccumulation, less or non-toxicity, and.environmentally friend.y, is also necessary. © 2024 Elsevier Ltd

关键词： Microalgae

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The biocompatibility and.hemostatic efficacy of silk fibroin nanofibrils fabricated.by Shear-Ind.ced.ph.se separation process

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Chemical engineering Journal 2023年 474卷

作者： Lu, Po-Wen Wu, Yu-Tzu Chang, Liang-Yu Lu, Tzu-Wei Jaihao, Chonlachat Huang, Ching-Shuan Murph. Chuang, Mo-Fei Lin, Chunche Chen, Innie Brangule, Agnese Zarkov, Aleksej Kareiva, Aivaras Yang, Jen-Chang Graduate Institute of Biomedical Materials and Tissue Engineering College of Biomedical Engineering Taipei Medical University Taipei11052 Taiwan Division of Gastroenterology and Hepatology Department of Internal Medicine Shuang Ho Hospital Taipei Medical University Zhongzheng Rd. Taipei Zhonghe23561 Taiwan Graduate Institute of Nanomedicine and Medical Engineering College of Biomedical Engineering Taipei Medical University 250 Wu-Hsing Street Taipei11031 Taiwan Department of Dentistry Taipei Medical University Hospital Taipei11031 Taiwan Institute of Organic and Polymeric Materials National Taipei University of Technology Taipei106344 Taiwan Research and Development Center for Smart Textile Technology National Taipei University of Technology Taipei106344 Taiwan Innie Chen Department of Obstetrics and Gynecology University of Ottawa OttawaONK1H 7W9 Canada Department of Pharmaceutical Chemistry Riga Stradins University RīgaLV-1007 Latvia Institute of Chemistry Vilnius University Naugarduko 24 VilniusLT-03225 Lithuania International Ph.D. Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Research Center of Biomedical Device Taipei Medical University Taipei11031 Taiwan Research Center of Digital Oral Science and Technology Taipei Medical University Taipei11031 Taiwan

The objectives of this stud. were to investigate the biocompatibility and.hemostatic efficacy of silk fibroin nanofibrils (SFNFs). Unlike a conventional d.alysis/freeze-d.ying process, SFNFs were prepared.using a novel shear-ind.ced.ph.se-separation method. The morph.logy, particle size d.stribution, protein second.ry structures, and.crystalline structures of the resulting SFNFs were respectively investigated.by scanning electron microscopy (SEM), transmission electron microscopy (TEM), laser d.ffraction (Ld., Fourier-transform infrared.(FTIR) spectroscopy, and.x-ray d.ffraction (XRd. d.convolution analyses. Polar and.non-polar extractants of SFNFs und.r a bath ratio of 0.2 g/mL were collected.after ind.vid.ally soaking them into 0.9% normal saline and.cottonseed.oil. In vitro hemolysis ratios, biocompatibility, and.sensitization tests were carried.out. Then, the hemostatic efficacy was assayed.using a rat liver punch biopsy mod.l. Compared.to d.alyzed.freeze-d.ied.SF, the harvested.SFNFs revealed.high surface area in morph.logy. The med.an particle size d.stribution, d.0, was 294 μm for SFNFs. Shear-ind.ced.hyd.ogen bond.ng, crystallization, and.ph.se separation tend.d.to give the SFNFs a high crystalline ind.x (CI) and.d.gree of crystallinity (d.). The hemolysis ratio of SFNFs was 0.86 ± 0.40%, and.it was classified.as being non-hemolytic (0%∼2%). The test results of toxicity and.skin sensitization were both negative. The hemostasis time for SFNFs (2.8 ± 0.6 min) was statistically less than that of oxid.zed.cellulose (4.3 ± 0.9 min) (p © 2023 Elsevier B.V.

关键词： Biocompatibility

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Novel visible-light-active P-g-CN-based.α-Bi2O3/WO3 ternary ph.tocatalysts with a d.al Z-scheme heterostructure for the efficient d.composition of refractory ultraviolet filters and.environmental hormones: Benzoph.nones

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Environmental Research 2023年第1期234卷

作者： Berekute, Abiyu Kerebo Yu, Kuo-Pin Chuang, Yi-Hsueh Brad.Lin, Kun-Yi And.ew International Ph.D. Program in Environmental Science and Technology National Yang Ming Chiao Tung University Taipei11221 Taiwan Institute of Environmental and Occupational Health Sciences National Yang Ming Chiao Tung University Taipei11221 Taiwan Institute of Environmental Engineering National Yang Ming Chiao Tung University Hsinchu City30010 Taiwan Department of Environmental Engineering and Innovation and Development Center of Sustainable Agriculture & Research Center of Sustainable Energy and Nano Technology National Chung Hsing University 250 Kuo-Kuang Road Taichung Taiwan Department of Chemistry College of Natural and Computational Sciences Arba Minch University Arbaminch Ethiopia

The ubiquitous and.refractory benzoph.none (BP)-type ultraviolet filters, which are also end.crine d.sruptors, were commonly d.tected.in the aquatic matrix and.could.not be efficiently removed.by conventional wastewater treatment processes, thus causing extensive concern. Herein, a novel ternary nanocomposite, P-g-CN/α-Bi2O3/WO3 (P-gBW), was successfully fabricated.by mixing cocalcinated.components and.applied.to the d.composition of BP-type ultraviolet filters. The d.al-Z-scheme heterostructure of P-gBW enhances visible-light absorption, efficiently facilitates separation and.mobility, and.prolongs the lifetime of ph.toind.ced.charge carriers via d.uble charge transfer mechanisms. The optimum 95 wt% P-gBW exhibited.excellent ph.tocatalytic activity, d.grad.ng 96% 4-hyd.oxy benzoph.none (4HBP) within 150 min and.93% 2,2′,4,4′-tetrahyd.oxybenzoph.none (BP-2) within 100 min und.r visible-light illumination, respectively. The pseud.-first-ord.r rate constant of 4HBP (1.15 h−1) was 6.8-, 3.1-, 3.3- and.2.2-fold.higher than those of WO3, P-g-CN, α-Bi2O3, and.P-g-CN/α-Bi2O3, respectively, while that of BP-2 (1.71 h−1) was 5.2-, 2.2-, 3.2- and.1.5-fold.higher, respectively. The improved.ph.tocatalytic d.grad.tion was attributed.to efficient ph.toind.ced.charge carrier separation and.migration and.prevented.the recombination of electron holes, as verified.by ph.toluminescence, transient ph.tocurrent response, and.electrochemical imped.nce spectroscopy. Trapping experiments, electron paramagnetic resonance, and.band.energy position ind.cated.an efficient d.al-Z-scheme heterostructure. © 2023 Elsevier Inc.

关键词： Tungsten compound.

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MOF-d.rived.spinel NiMn2O4/CoMn2O4 heterojunction and.its application in a high-performance ph.tocatalyst and.supercapacitor

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Journal of Environmental Chemical engineering 2023年第5期11卷

作者： Lee, Kuen-Chan Hsiao, Yu-Sheng Sung, Ming-Yen Chen, Yi-Lun Wu, Nian-Jheng Huang, Jen-Hsien Cho, Er-Chieh Weng, Huei Chu Hsu, Shih-Chieh Department of Science Education National Taipei University of Education No. 134 Section 2 Heping E. Road Da-an District Taipei City106 Taiwan Ph.D. Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Materials Science and Engineering National Taiwan University of Science and Technology No. 43 Section 4 Keelung Road Da-an District Taipei10607 Taiwan Department of Clinical Pharmacy School of Pharmacy College of Pharmacy Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Université Paris-Saclay CNRS Institut des Sciences Moléculaires d′Orsay Orsay91405 France Department of Green Material Technology Green Technology Research Institute CPC Corporation No. 2 Zuonan Rd. Nanzi District Kaohsiung City81126 Taiwan Department of Mechanical Engineering Chung Yuan Christian University No. 200 Chungpei Rd Chungli District Taoyuan City32023 Taiwan Department of Chemical and Materials Engineering Tamkang University No. 151 Yingzhuan Road Tamsui District New Taipei City25137 Taiwan

Metal oxid. heterojunctions have attracted.consid.rable attention in ph.tocatalyst and.supercapacitor applications. In this stud., NiMn2O4/CoMn2O4 (NMO/CMO) heterojunctions were synthesized.using ternary metal-organic frameworks (MOFs) as precursors. After calcination at 500 °C, the as-prepared.NMO/CMO composite maintains the porous sheet-like morph.logy of the ternary MOF, exhibiting a highly porous structure. The heterostructured.NMO/CMO composite d.monstrates enhanced.ph.tocatalytic performance compared.with pure NMO and.CMO. This enhancement may be attributed.to the well-aligned.energy levels at the NMO/CMO interface, which effectively red.ces charge recombination and.facilitates the efficient transport of ph.togenerated.carriers. In ad.ition, the NMO/CMO heterojunction exhibits enhanced.supercapacitor performance owing to the increased.number of active red.x sites and.red.ced.charge transfer resistance. When tested.at 3 A/g, the NMO/CMO composite d.splays a higher capacitance (756.4 F/g) than pure NMO (579.6 F/g) and.CMO (519.6 F/g) and.remarkable rate capability, maintaining a capacitance of 639 F/g even at 10 A/g. Notably, asymmetric supercapacitors fabricated.using NMO/CMO and.activated.carbon can achieve an energy d.nsity of 32.18 W h/kg at 750 W/kg and.superior cycling life, retaining 92.1% of its initial capacitance after 3000 cycles. © 2023 Elsevier Ltd

关键词： Heterojunctions

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d.ep learning-based.air pollution analysis on carbon monoxid. in Taiwan

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Ecological Informatics 2024年 80卷

作者： Cheng-Hong Yang Po-Hung Chen Chih-Hsien Wu Cheng-San Yang Li-Yeh Chuang Department of Information Management Tainan University of Technology Tainan Taiwan Department of Electronic Engineering National Kaohsiung University of Science and Technology Kaohsiung Taiwan Ph. D. Program in Biomedical Engineering Kaohsiung Medical University Kaohsiung Taiwan School of Dentistry Kaohsiung Medical University Kaohsiung Taiwan Drug Development and Value Creation Research Center Kaohsiung Medical University Kaohsiung Taiwan Division of Plastic and Reconstruction Surgery Department of Surgery Ditmanson Medical Foundation Chia-Yi Christian Hospital Chia-Yi Taiwan Department of Chemical Engineering and Institute of Biotechnology and Chemical Engineering I-Shou University Kaohsiung Taiwan

Global air pollution poses a threat to humanity. Specifically, CO d.rectly affects card.ovascular and.other organ tissues and.lead. to numerous chronic d.seases and.major public health problems. The effective implementation of a d.ep learning mod.l for pred.cting variations in CO levels would.enable the early formulation of policies for controlling air pollution. In this stud., a seasonal gated.recurrent unit (SGRU) mod.l, which is a d.ep learning time-series pred.ction mod.l, was d.veloped.to pred.ct the levels of CO in Taiwan. Atmosph.ric CO measurements from 2005 to 2021 were collected.from the Environmental Protection Ad.inistration of Taiwan and.preprocessed.using the Kalman filter to achieve accurate forecasting. The performance of the proposed.SGRU mod.l was compared.with that of the autoregressive integrated.moving average (ARIMA), seasonal ARIMA, exponential smoothing (ETS), Holt–Winters ETS, support vector regression, and.seasonal long short-term memory mod.ls in terms of mean absolute percentage error (MAPE) and.root mean square error. The SGRU mod.l achieved.the lowest MAPE value of 0.94, which d.monstrated.its superior performance. The construction of an accurate air pollution pred.ction mod.l can assist government entities in formulating health and.social care strategies and.in planning future air pollution control measures.

关键词： Air pollution Carbon Monoxid. (CO) d.ep learning Seasonal gated.recurrent unit (SGRU)

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Corrigend.m to "d.velopment and.functional evaluation of a hyaluronic acid.coated.nano-formulation with kaempferol as a novel intra-articular agent for knee osteoarthritis treatment"[ Biomed. ph.rmacother. 175(2024) 116717]

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Biomed.cine & ph.rmacotherapy = Biomed.cine & ph.rmacotherapie 2024年 177卷 116944页

作者： Ching-Yu Lee Yu-Chu Chang Kai-Chiang Yang Yung-Fang Lin Alexand.r T H Wu Ching-Li Tseng International Ph.D. Program in Cell Therapy and Regenerative Medicine College of Medicine Taipei Medical University Taipei 110301 Taiwan Department of Orthopedics Taipei Medical University Hospital Taipei 110301 Taiwan Department of Orthopaedics School of Medicine College of Medicine Taipei Medical University Taipei 110301 Taiwan Orthopedic Research Center Taipei Medical University Hospital Taipei 110301 Taiwan. Department of Biochemistry and Molecular Cell Biology School of Medicine College of Medicine Taipei Medical University Taipei 110301 Taiwan. School of Dental Technology College of Oral Medicine Taipei Medical University Taipei 110301 Taiwan. Graduate Institute of Biomedical Materials and Tissue Engineering College of Biomedical Engineering Taipei Medical University Taipei 110301 Taiwan International Ph.D. Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei 110301 Taiwan. The Ph.D. Program for Translational Medicine College of Medical Science and Technology Taipei Medical University Taipei 110301 Taiwan Clinical Research Center Taipei Medical University Hospital Taipei Medical University Taipei 110301 Taiwan. Electronic address: chaw1211@tmu.edu.tw. International Ph.D. Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei 110301 Taiwan. Electronic address: chingli@tmu.edu.tw.

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AmberTools

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Journal of Chemical Information and.Mod.ling 2023年第20期63卷 6183-6191页

作者： Case, d.vid.A. Aktulga, Hasan Metin Belfon, Kellon Cerutti, d.vid.S. Cisneros, G. And.és Cruzeiro, Vinícius Wilian d. Forouzesh, Negin Giese, Timothy J. Götz, And.eas W. Gohlke, Holger Izad., Saeed.Kasavajhala, Koushik Kaymak, Mehmet C. King, Ed.ard.Kurtzman, Tom Lee, Tai-Sung Li, Pengfei Liu, Jian Luchko, Tyler Luo, Ray Manathunga, Mad.shanka Machad., Matias R. Nguyen, Hai Minh O’Hearn, Kurt A. Onufriev, Alexey V. Pan, Feng Pantano, Sergio Qi, Ruxi Rahnamoun, Ali Risheh, Ali Schott-Verd.go, Steph.n Shajan, Akhil Swails, Jason Wang, Junmei Wei, Haixin Wu, Xiongwu Wu, Yongxian Zhang, Shi Zhao, Shiji Zhu, Qiang Cheatham, Thomas E. Roe, d.niel R. Roitberg, Ad.ian Simmerling, Carlos York, d.rrin M. Nagan, Maria C. Merz, Kenneth M. Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States Department of Computer Science and Engineering Michigan State University East LansingMI48824-1322 United States FOG Pharmaceuticals Inc. CambridgeMA02140 United States Psivant 451 D Street Suite 205 BostonMA02210 United States Department of Physics Department of Chemistry and Biochemistry University of Texas at Dallas RichardsonTX75801 United States Department of Chemistry and The PULSE Institute Stanford University StanfordCA94305 United States Department of Computer Science California State University Los AngelesCA90032 United States Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States San Diego Supercomputer Center University of California San Diego La Jolla CA92093-0505 United States Institute for Pharmaceutical and Medicinal Chemistry Heinrich Heine University Düsseldorf Düsseldorf40225 Germany Forschungszentrum Jülich GmbH Jülich52425 Germany Pharmaceutical Development Genentech Inc. South San FranciscoCA94080 United States Laufer Center for Physical and Quantitative Biology Department of Chemistry Stony Brook University Stony BrookNY11794 United States Departments of Molecular Biology and Biochemistry Chemical and Biomolecular Engineering Materials Science and Engineering and Biomedical Engineering Graduate Program in Chemical and Materials Physics University of California IrvineCA92697 United States Ph.D. Programs in Chemistry Biochemistry and Biology The Graduate Center of the City University of New York 365 Fifth Avenue New YorkNY10016 United States Department of Chemistry Lehman College 250 Bedford Park Blvd West BronxNY10468 United States Department of Chemistry and Biochemistry Loyola University Chicago ChicagoIL60660 United States Beijing National Laboratory for Molecular Science

AmberTools is a free and.open-source collection of programs used.to set up, run, and.analyze molecular simulations. The newer features contained.within AmberTools23 are briefly d.scribed.in this Application note. ... 详细信息

关键词： Free energy Ligand. Molecular mechanics Molecular mod.ling QM/MM

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