المؤلفون: Allen, William J, Balius, Trent E, Mukherjee, Sudipto, Brozell, Scott R, Moustakas, Demetri T, Lang, P Therese, Case, David A, Kuntz, Irwin D, Rizzo, Robert C

المصدر: Journal of Computational Chemistry. 36(15)

مصطلحات موضوعية: Algorithms, Computer Graphics, Drug Design, Drug Discovery, Molecular Structure, Software, docking, pose reproduction, cross-docking, enrichment, virtual screening, ligand flexibility, DOCK, Physical Chemistry (incl. Structural), Theoretical and Computational Chemistry, Nanotechnology, Chemical Physics

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/4d78059d

المؤلفون: Brozell, Scott Raymond

مصطلحات موضوعية: Chemistry

الاتاحة: http://rave.ohiolink.edu/etdc/view?acc_num=osu1488192447429836

المؤلفون: Khuvis, Samuel, Tomko, Karen, Brozell, Scott R., Chen, Chen-Chun, Subramoni, Hari, Panda, Dhabaleswar K.

المساهمون: National Science Foundation

المصدر: Practice and Experience in Advanced Research Computing

الاتاحة: http://dx.doi.org/10.1145/3569951.3597553
https://dl.acm.org/doi/pdf/10.1145/3569951.3597553

المؤلفون: Lischka, Hans, Shepard, Ron, Müller, Thomas, Szalay, Peter, G., Pitzer, Russell, M, Aquino, Adélia, Araújo Do Nascimento, Mayzza, M, Barbatti, Mario, Belcher, Lachlan, T, Blaudeau, Jean-Philippe, Borges, Itamar, Brozell, Scott, Carter, Emily, A, Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William, L., Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris, Machado, Francisco, B C, Matsika, Spiridoula, Do Monte, Silmar, A, Nachtigallova, Dana, Nieman, Reed, Oppel, Markus, Parish, Carol, A, Plasser, Felix, Spada, Rene, F K, Stahlberg, Eric, Ventura, Elizete, Yarkony, David, R, Zhang, Zhiyong

المساهمون: Institute for theoretical Chemistry, University of Vienna Vienna, Argonne National Laboratory Lemont (ANL), Max-Planck-Institut für Extraterrestrische Physik (MPE), Institute of Chemistry Budapest, Faculty of Sciences Budapest, Eötvös Loránd University (ELTE)-Eötvös Loránd University (ELTE), Ohio State University Columbus (OSU), Tianjin University (TJU), Universidade Federal da Paraiba / Federal University of Paraiba (UFPB), Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), US Air Force Academy, Limited Liability Company (LLC), Instituto Militar de Engenharia=Military Institute of Engineering (IME), University of California (UC), Department of Computer Science and Automation Bangalore (CSA), Indian Institute of Science Bangalore (IISc Bangalore), Gonzaga University, institut für Theoretische Chemie, Universität Wien, Universität Wien = University of Vienna, Department of Chemistry & Biochemistry, Texas Tech University Lubbock (TTU), Wright-Patterson Air Force Base, United States Air Force (USAF), Georgetown University Washington (GU), Instituto Tecnológico de Aeronáutica São José dos Campos (ITA), Temple University Philadelphia, Pennsylvania Commonwealth System of Higher Education (PCSHE), Czech Academy of Sciences Prague (CAS), University of Richmond, Loughborough University, PCMB and Plant Biotechnology Center, Johns Hopkins University (JHU), Shanghai public Health Clinical Center, Shanghai Medical College of Fudan University, R.S. and S.R.B. were supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Gas Phase Chemical Physics Program, through Argonne National Laboratory under Contract No. DE-AC02-06CH11357. E.A.C. is grateful for support from the U.S. Department of Energy, Office of Science, Offices of Basic Energy Sciences and Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing, via Award No. DE-AC02-05CH11231. S.M. was funded by the Department of Energy, Award No. DEFG02-08ER15983. L.T.B. was funded by the High-Energy Laser Joint Technology Office, Albuquerque, NM. D.R.Y was supported by the US Department of Energy (Grant No. DE-SC0015997). C.P. acknowledges support from the Department of Energy (Grant No. DE-SC0001093), the National Science Foundation (Grant Nos. CHE-1213271 and CHE-18800014), and the donors of the American Chemical Society Petroleum Research Fund. P.G.S. was supported by the National Research, Innovation and Development Fund (NKFIA), Grant No. 124018. H.L. and A.J.A.A. are grateful for support from the School of Pharmaceutical Science and Technology (SPST), Tianjin University, Tianjin, China, including computer time on the SPST computer cluster Arran., ANR-10-EQPX-0010,PERINAT,Collections biologiques originales reliées aux données cliniques et d'imagerie en périnatalité(2010), ANR-17-CE05-0005,WSPLIT,Dissociation photo induite de l'eau par chromophores organiques(2017), ANR-11-IDEX-0001,Amidex,INITIATIVE D'EXCELLENCE AIX MARSEILLE UNIVERSITE(2011)

المصدر: ISSN: 0021-9606.

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-02612344; https://amu.hal.science/hal-02612344; https://amu.hal.science/hal-02612344/document; https://amu.hal.science/hal-02612344/file/p143_lischka_columbus_jcp_2020.pdf

الاتاحة: https://amu.hal.science/hal-02612344
https://amu.hal.science/hal-02612344/document
https://amu.hal.science/hal-02612344/file/p143_lischka_columbus_jcp_2020.pdf
https://doi.org/10.1063/1.5144267

المؤلفون: Na, Heechang, You, Zhi-Qiang, Baer, Troy, Oottikkal, Shameema, Dockendorf, Trey, Brozell, Scott

المصدر: 2020 IEEE/ACM International Workshop on HPC User Support Tools (HUST) and Workshop on Programming and Performance Visualization Tools (ProTools)

الاتاحة: http://dx.doi.org/10.1109/hustprotools51951.2020.00008
http://xplorestaging.ieee.org/ielx7/9308028/9308026/09308077.pdf?arnumber=9308077

المؤلفون: Brozell, Scott R., Shepard, Ron

المساهمون: Argonne National Laboratory

المصدر: Molecular Physics ; volume 119, issue 21-22 ; ISSN 0026-8976 1362-3028

الاتاحة: http://dx.doi.org/10.1080/00268976.2021.1950858
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2021.1950858

المؤلفون: Lang, P. Therese, Brozell, Scott R., Mukherjee, Sudipto, Pettersen, Eric F., Meng, Elaine C., Thomas, Veena, Rizzo, Robert C., Case, David A., James, Thomas L., Kuntz, Irwin D.

مصطلحات موضوعية: METHOD

وصف الملف: text/html

Relation: http://rnajournal.cshlp.org/cgi/content/short/15/6/1219; http://dx.doi.org/10.1261/rna.1563609

الاتاحة: http://rnajournal.cshlp.org/cgi/content/short/15/6/1219
https://doi.org/10.1261/rna.1563609

المؤلفون: Khuvis, Samuel, You, Zhi-Qiang, Na, Heechang, Brozell, Scott, Franz, Eric, Dockendorf, Trey, Gardiner, Judith, Tomko, Karen

المصدر: Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning)

الاتاحة: http://dx.doi.org/10.1145/3332186.3332219
https://dl.acm.org/doi/pdf/10.1145/3332186.3332219

المؤلفون: Shepard, Ron, Brozell, Scott R., Larson, Jeffrey, Hovland, Paul, Leyffer, Sven

المساهمون: Department of Energy, Basic Energy Sciences, Department of Energy, Office of Science

المصدر: Molecular Physics ; volume 119, issue 13, page e1861351 ; ISSN 0026-8976 1362-3028

الاتاحة: https://doi.org/10.1080/00268976.2020.1861351
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2020.1861351

المؤلفون: Shepard, Ron, Brozell, Scott R., Gidofalvi, Gergely

المساهمون: U.S. Department of Energy

المصدر: Journal of Computational Chemistry ; volume 41, issue 2, page 129-135 ; ISSN 0192-8651 1096-987X

الاتاحة: http://dx.doi.org/10.1002/jcc.26080
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26080
https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.26080
https://onlinelibrary.wiley.com/doi/am-pdf/10.1002/jcc.26080

المؤلفون: Shepard, Ron, Brozell, Scott R.

المصدر: Molecular Physics ; volume 117, issue 17, page 2374-2390 ; ISSN 0026-8976 1362-3028

الاتاحة: https://doi.org/10.1080/00268976.2019.1635275
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2019.1635275

المؤلفون: Shepard, Ron, Brozell, Scott R., Larson, Jeffrey, Hovland, Paul, Leyffer, Sven

المصدر: Molecular Physics; Jul2021, Vol. 119 Issue 13, p1-25, 25p

مصطلحات موضوعية: ALGORITHMS, WAVE analysis, QUANTUM numbers, FLOWGRAPHS, VACUUM arcs, WAVE functions

المؤلفون: Shepard, Ron, Gidofalvi, Gergely, Brozell, Scott R.

المصدر: Journal of Chemical Physics; 8/14/2014, Vol. 141 Issue 6, p1-10, 10p, 1 Chart, 1 Graph

مصطلحات موضوعية: DENSITY functional theory, PARAMETERS (Statistics), MATRICES (Mathematics), ALGORITHMS, PARAMETERIZATION, ROBUST control, NUMERICAL analysis

المؤلفون: Shepard, Ron, Gidofalvi, Gergely, Brozell, Scott R.

المصدر: Journal of Chemical Physics; 8/14/2014, Vol. 141 Issue 6, p1-26, 26p, 8 Diagrams, 5 Charts, 7 Graphs

مصطلحات موضوعية: ELECTRONIC structure, WAVE functions, COEFFICIENTS (Statistics), HAMILTONIAN systems, DENSITY matrices, GRAPH theory

المؤلفون: Case, David A., H. Metin Aktulga, Kellon Belfon, Ben-Shalom, Ido Y., Berryman, Joshua T., Brozell, Scott R., Cerutti, David S., Cheatham, Thomas E., G. Andrés Cisneros, Vinícius Wilian D. Cruzeiro, Darden, Tom A., Negin Forouzesh, Giambasu, George, Giese, Timothy, Gilson, Michael K., Gohlke, Holger, Goetz, Andreas W., Harris, Julie, Izadi, Saeed, Izmailov, Sergei A., Koushik Kasavajhala, Kaymak, Mehmet C., King, Edward, Kovalenko, Andriy, Kurtzman, Tom, Taisung Lee, Pengfei Li, Lin, Charles, Liu, Jian, Luchko, Tyler, Luo, Ray, Machado, Matias, Man, Viet, Madushanka Manathunga, Merz, Kenneth M., Yinglong Miao, Mikhailovskii, Oleg, Monard, Gérald, Nguyen, Hai, O’Hearn, Kurt A., Onufriev, Alexey, Pan, Feng, Pantano, Sergio, Ruxi Qi, Rahnamoun, Ali, Roe, Daniel R., Roitberg, Adrian, Sagui, Celeste, Schott-Verdugo, Stephan, Akhil Shajan

الاتاحة: https://dx.doi.org/10.13140/rg.2.2.12836.24965
https://rgdoi.net/10.13140/RG.2.2.12836.24965

المؤلفون: Naleway, Conrad, Seth, Michael, Shepard, Ron, Wagner, Albert F., Tilson, Jeffrey L., Ermler, Walter C., Brozell, Scott R.

المصدر: Journal of Chemical Physics; 4/1/2002, Vol. 116 Issue 13, p5481, 13p, 4 Charts, 7 Graphs

مصطلحات موضوعية: EUROPIUM, IONIZATION (Atomic physics), ELECTRONIC excitation, SPECTRUM analysis

المؤلفون: Gidofalvi, Gergely, Brozell, Scott R., Shepard, Ron

المصدر: Highlights in Theoretical Chemistry ; Isaiah Shavitt ; page 9-20 ; ISSN 2194-8666 2194-8674 ; ISBN 9783662481479 9783662481486

الاتاحة: http://dx.doi.org/10.1007/978-3-662-48148-6_2
https://link.springer.com/content/pdf/10.1007/978-3-662-48148-6_2

المؤلفون: Case, David A, H. Metin Aktulga, Kellon Belfon, Ben-Shalom, Ido Y, Berryman, Joshua T, Brozell, Scott R, Cerutti, David S, Cheatham, Thomas E, G. Andrés Cisneros, Vinícius Wilian D Cruzeiro, Darden, Tom A, Duke, Robert E, Giambasu, George, Gilson, Michael K, Gohlke, Holger, Goetz, Andreas W, Harris, Robert, Izadi, Saeed, Izmailov, Sergei A, Koushik Kasavajhala, Kaymak, Mehmet C, King, Edward, Kovalenko, Andriy, Kurtzman, Tom, Taisung Lee, LeGrand, Scott, Pengfei Li, Lin, Charles, Liu, Jian, Luchko, Tyler, Luo, Ray, Machado, Matias, Man, Viet, Madushanka Manathunga, Merz, Kenneth M, Yinglong Miao, Mikhailovskii, Oleg, Monard, Gérald, Nguyen, Hai, O’Hearn, Kurt A, Onufriev, Alexey, Pan, Feng, Pantano, Sergio, Ruxi Qi, Rahnamoun, Ali, Roe, Daniel R, Roitberg, Adrian, Sagui, Celeste, Schott-Verdugo, Stephan, Akhil Shajan

الاتاحة: https://dx.doi.org/10.13140/rg.2.2.31337.77924
https://rgdoi.net/10.13140/RG.2.2.31337.77924

المؤلفون: Shepard, Ron, Brozell, Scott R., Gidofalvi, Gergely

المصدر: Journal of Computational Chemistry; 1/15/2020, Vol. 41 Issue 2, p129-135, 7p

مصطلحات موضوعية: REPRESENTATIONS of graphs, WAVE functions, FUNCTION spaces, MOLECULAR structure, UNITARY groups

المؤلفون: Shepard, Ron, Brozell, Scott R., Gidofalvi, Gergely

المساهمون: Howard Hughes Medical Institute, Basic Energy Sciences

المصدر: The Journal of Physical Chemistry A ; volume 119, issue 28, page 7924-7939 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.5b02015
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5b02015