A study on the therapeutic potential of graphene titanate nanocomposite for treating chemically induced arthritis in rats

Autor: Amany Belal, Mohamed Y. Zaky, Doaa S. Mohamed, Eman E. Mohamed, Rehab Mahmoud, Doaa Essam, R. R. Atta, Fatma I. Abo El-Ela, Fatma Mohamed Halfaya, Kyung-Tae Lee, Ahmed H.E Hassan, Mohammed M. Ghoneim, Ahmed Farghali

Publikováno v: Artificial Cells, Nanomedicine, and Biotechnology, Vol 51, Iss 1, Pp 590-603 (2023)

AbstractNanotechnology holds substantial promise in the innovative therapies for rheumatoid arthritis (RA). The current study was designed to synthesize and characterize a new graphene titanate nanocomposite (GTNc) and explore its anti-arthritic, ant

Externí odkaz: https://doaj.org/article/d47ad5bb7fa24a308e33dc3bc2d9559b

NWChem: Past, present, and future.

Autor: Aprà E; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Bylaska EJ; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., de Jong WA; Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Govind N; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Kowalski K; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Valiev M; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., van Dam HJJ; Brookhaven National Laboratory, Upton, New York 11973, USA., Alexeev Y; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA., Anchell J; Intel Corporation, Santa Clara, California 95054, USA., Anisimov V; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA., Aquino FW; QSimulate, Cambridge, Massachusetts 02139, USA., Atta-Fynn R; Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019, USA., Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Bauman NP; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Becca JC; Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA., Bernholdt DE; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Bhaskaran-Nair K; Washington University, St. Louis, Missouri 63130, USA., Bogatko S; 4G Clinical, Wellesley, Massachusetts 02481, USA., Borowski P; Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland., Boschen J; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Brabec J; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 18223 Prague 8, Czech Republic., Bruner A; Department of Chemistry and Physics, University of Tennessee at Martin, Martin, Tennessee 38238, USA., Cauët E; Service de Chimie Quantique et Photophysique (CP 160/09), Université libre de Bruxelles, B-1050 Brussels, Belgium., Chen Y; Facebook, Menlo Park, California 94025, USA., Chuev GN; Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region 142290, Russia., Cramer CJ; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Daily J; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Deegan MJO; SKAO, Jodrell Bank Observatory, Macclesfield SK11 9DL, United Kingdom., Dunning TH Jr; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA., Dupuis M; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Dyall KG; Dirac Solutions, Portland, Oregon 97229, USA., Fann GI; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Fischer SA; Chemistry Division, U. S. Naval Research Laboratory, Washington, DC 20375, USA., Fonari A; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Früchtl H; EaStCHEM and School of Chemistry, University of St. Andrews, St. Andrews KY16 9ST, United Kingdom., Gagliardi L; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Garza J; Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Col. Vicentina, Iztapalapa, C.P. 09340 Ciudad de México, Mexico., Gawande N; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Ghosh S; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 5545, USA., Glaesemann K; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Götz AW; San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093, USA., Hammond J; Intel Corporation, Santa Clara, California 95054, USA., Helms V; Center for Bioinformatics, Saarland University, D-66041 Saarbrücken, Germany., Hermes ED; Combustion Research Facility, Sandia National Laboratories, Livermore, California 94551, USA., Hirao K; Next-generation Molecular Theory Unit, Advanced Science Institute, RIKEN, Saitama 351-0198, Japan., Hirata S; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA., Jacquelin M; Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Jensen L; Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA., Johnson BG; Acrobatiq, Pittsburgh, Pennsylvania 15206, USA., Jónsson H; Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland and Department of Applied Physics, Aalto University, FI-00076 Aalto, Espoo, Finland., Kendall RA; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Klemm M; Intel Corporation, Santa Clara, California 95054, USA., Kobayashi R; ANU Supercomputer Facility, Australian National University, Canberra, Australia., Konkov V; Chemistry Program, Florida Institute of Technology, Melbourne, Florida 32901, USA., Krishnamoorthy S; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Krishnan M; Facebook, Menlo Park, California 94025, USA., Lin Z; Department of Physics, University of Science and Technology of China, Hefei, China., Lins RD; Aggeu Magalhaes Institute, Oswaldo Cruz Foundation, Recife, Brazil., Littlefield RJ; Zerene Systems LLC, Richland, Washington 99354, USA., Logsdail AJ; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, Wales CF10 3AT, United Kingdom., Lopata K; Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA., Ma W; Institute of Software, Chinese Academy of Sciences, Beijing, China., Marenich AV; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Martin Del Campo J; Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México City, Mexico., Mejia-Rodriguez D; Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, USA., Moore JE; Intel Corporation, Santa Clara, California 95054, USA., Mullin JM; DCI-Solutions, Aberdeen Proving Ground, Maryland 21005, USA., Nakajima T; Computational Molecular Science Research Team, RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan., Nascimento DR; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Nichols JA; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Nichols PJ; Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Nieplocha J; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Otero-de-la-Roza A; Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain., Palmer B; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Panyala A; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Pirojsirikul T; Department of Chemistry, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand., Peng B; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Peverati R; Chemistry Program, Florida Institute of Technology, Melbourne, Florida 32901, USA., Pittner J; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., 18223 Prague 8, Czech Republic., Pollack L; StudyPoint, Boston, Massachusetts 02114, USA., Richard RM; Ames Laboratory, Ames, Iowa 50011, USA., Sadayappan P; School of Computing, University of Utah, Salt Lake City, Utah 84112, USA., Schatz GC; Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA., Shelton WA; Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, USA., Silverstein DW; Universal Display Corporation, Ewing, New Jersey 08618, USA., Smith DMA; Intel Corporation, Santa Clara, California 95054, USA., Soares TA; Dept. of Fundamental Chemistry, Universidade Federal de Pernambuco, Recife, Brazil., Song D; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Swart M; ICREA, 08010 Barcelona, Spain and Universitat Girona, Institut de Química Computacional i Catàlisi, Campus Montilivi, 17003 Girona, Spain., Taylor HL; CD-adapco/Siemens, Melville, New York 11747, USA., Thomas GS; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Tipparaju V; Cray Inc., Bloomington, Minnesota 55425, USA., Truhlar DG; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Tsemekhman K; Gympass, New York, New York 10013, USA., Van Voorhis T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Vázquez-Mayagoitia Á; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA., Verma P; 1QBit, Vancouver, British Columbia V6E 4B1, Canada., Villa O; NVIDIA, Santa Clara, California 95051, USA., Vishnu A; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Vogiatzis KD; Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA., Wang D; College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250014, China., Weare JH; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA., Williamson MJ; Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Windus TL; Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, USA., Woliński K; Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland., Wong AT; Qwil, San Francisco, California 94107, USA., Wu Q; Brookhaven National Laboratory, Upton, New York 11973, USA., Yang C; Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Yu Q; AMD, Santa Clara, California 95054, USA., Zacharias M; Department of Physics, Technical University of Munich, 85748 Garching, Germany., Zhang Z; Stanford Research Computing Center, Stanford University, Stanford, California 94305, USA., Zhao Y; State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China., Harrison RJ; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 May 14; Vol. 152 (18), pp. 184102.