Zobrazeno 1 - 10
of 4 391
pro vyhledávání: '"Rosta, A."'
Autor:
Amaro, Rommie, Åqvist, Johan, Bahar, Ivet, Battistini, Federica, Bellaiche, Adam, Beltran, Daniel, Biggin, Philip C., Bonomi, Massimiliano, Bowman, Gregory R., Bryce, Richard, Bussi, Giovanni, Carloni, Paolo, Case, David, Cavalli, Andrea, Chang, Chie-En A., Cheatham III, Thomas E., Cheung, Margaret S., Chipot, Cris, Chong, Lillian T., Choudhary, Preeti, Cisneros, Gerardo Andres, Clementi, Cecilia, Collepardo-Guevara, Rosana, Coveney, Peter, Covino, Roberto, Crawford, T. Daniel, Peraro, Matteo Dal, de Groot, Bert, Delemotte, Lucie, De Vivo, Marco, Essex, Jonathan, Fraternali, Franca, Gao, Jiali, Gelpí, Josep Lluís, Gervasio, Francesco Luigi, Gonzalez-Nilo, Fernando Danilo, Grubmüller, Helmut, Guenza, Marina, Guzman, Horacio V., Harris, Sarah, Head-Gordon, Teresa, Hernandez, Rigoberto, Hospital, Adam, Huang, Niu, Huang, Xuhui, Hummer, Gerhard, Iglesias-Fernández, Javier, Jensen, Jan H., Jha, Shantenu, Jiao, Wanting, Jorgensen, William L., Kamerlin, Shina Caroline Lynn, Khalid, Syma, Laughton, Charles, Levitt, Michael, Limongelli, Vittorio, Lindahl, Erik, Lindorff-Larsen, Kresten, Loverde, Sharon, Lundborg, Magnus, Luo, Yun Lyna, Luque, Francisco Javier, Lynch, Charlotte I., MacKerell, Alexander, Magistrato, Alessandra, Marrink, Siewert J., Martin, Hugh, McCammon, J. Andrew, Merz, Kenneth, Moliner, Vicent, Mulholland, Adrian, Murad, Sohail, Naganathan, Athi N., Nangia, Shikha, Noe, Frank, Noy, Agnes, Oláh, Julianna, O'Mara, Megan, Ondrechen, Mary Jo, Onuchic, José N., Onufriev, Alexey, Osuna, Silvia, Panchenko, Anna R., Pantano, Sergio, Parish, Carol, Parrinello, Michele, Perez, Alberto, Perez-Acle, Tomas, Perilla, Juan R., Pettitt, B. Montgomery, Pietropalo, Adriana, Piquemal, Jean-Philip, Poma, Adolfo, Praprotnik, Matej, Ramos, Maria J., Ren, Pengyu, Reuter, Nathalie, Roitberg, Adrian, Rosta, Edina, Rovira, Carme, Roux, Benoit, Röthlisberger, Ursula, Sanbonmatsu, Karissa Y., Schlick, Tamar, Shaytan, Alexey K., Simmerling, Carlos, Smith, Jeremy C., Sugita, Yuji, Świderek, Katarzyna, Taiji, Makoto, Tao, Peng, Tikhonova, Irina G., Tirado-Rives, Julian, Tunón, Inaki, Van Der Kamp, Marc W., Van der Spoel, David, Velankar, Sameer, Voth, Gregory A., Wade, Rebecca, Warshel, Ariel, Welborn, Valerie Vaissier, Wetmore, Stacey, Wong, Chung F., Yang, Lee-Wei, Zacharias, Martin, Orozco, Modesto
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a data
Externí odkaz:
http://arxiv.org/abs/2407.16584
Autor:
Boehmke, Alexandra, Boto, Roberto A, Elliot, Eoin, de Nijs, Bart, Esteban, Ruben, Földes, Tamás, Aguilar-Galindo, Fernando, Rosta, Edina, Aizpurua, Javier, Baumberg, Jeremy J
Accessing the terahertz (THz) spectral domain through surface-enhanced Raman spectroscopy (SERS) is challenging and opens up the study of low-frequency molecular and electronic excitations. Compared to direct THz probing of heterogenous ensembles, th
Externí odkaz:
http://arxiv.org/abs/2407.04102
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture. However, thei
Externí odkaz:
http://arxiv.org/abs/2406.08964
Publikováno v:
J. Phys. Chem. B 2024, 128, 34, 8103-8115
Traditional clustering algorithms often struggle to capture the complex relationships within graphs and generalise to arbitrary clustering criteria. The emergence of graph neural networks (GNNs) as a powerful framework for learning representations of
Externí odkaz:
http://arxiv.org/abs/2312.14847
Autor:
Lin, Yu-Ru, Schwanke, Beth, Farzan, Rosta, Fan, Bonnie, Eslami, Motahhare, Shen, Hong, Fox, Sarah
This survey study focuses on public opinion regarding the use of algorithmic decision-making in government sectors, specifically in Allegheny County, Pennsylvania. Algorithms are becoming increasingly prevalent in various public domains, including bo
Externí odkaz:
http://arxiv.org/abs/2312.11497
Autor:
Santoro, V., Kheir, O. Abou El, Acharya, D., Akhyani, M., Andersen, K. H., Barrow, J., Bentley, P., Bernasconi, M., Bertelsen, M., Bessler, Y., Bianchi, A., Brooijmans, G., Broussard, L., Brys, T., Busi, M., Campi, D., Chambon, A., Chen, J., Czamler, V., Deen, P., DiJulio, D. D., Dian, E., Draskovits, L., Dunne, K., Barbari, M. El, Ferreira, M. J., Fierlinger, P., Fröst, V. T., Folsom, B. T., Friman-Gayer, U., Gaye, A., Gorini, G., Gustafsson, A., Gutberlet, T., Happe, C., Han, X., Hartl, M., Holl, M., Jackson, A., Kemp, E., Kamyshkov, Y., Kittelmann, T., Klinkby, E. B., Kolevatov, R., Laporte, S. I., Lauritzen, B., Lejon, W., Linander, R., Lindroos, M., Marko, M., Damián, J. I. Márquez, McClanahan, T. C., Meirose, B., Mezei, F., Michel, K., Milstead, D., Muhrer, G., Nepomuceno, A., Neshvizhevsky, V., Nilsson, T., Odén, U., Plivelic, T., Ramic, K., Rataj, B., Remec, I., Rizzi, N., Rogers, J., Rosenthal, E., Rosta, L., Rücker, U., Samothrakitis, S., Schreyer, A., Selknaes, J. R., Shuai, H., Silverstein, S., Snow, W. M., Strobl, M., Strothmann, M., Takibayev, A., Wagner, R., Willendrup, P., Xu, S., Yiu, S. C., Yngwe, L., Young, A. R., Wolke, M., Zakalek, P., Zavorka, L., Zanini, L., Zimmer, O.
The European Spallation Source, currently under construction in Lund, Sweden, is a multidisciplinary international laboratory. Once completed to full specifications, it will operate the world's most powerful pulsed neutron source. Supported by a 3 mi
Externí odkaz:
http://arxiv.org/abs/2309.17333
Publikováno v:
Paradigma: Jurnal Kajian Budaya, Vol 14, Iss 2, Pp 189-203 (2024)
This paper discusses the Kutau martial arts ritual practiced by the people of Suro Village, Muara Beliti District, Musi Rawas Regency, South Sumatra Province. Kutau is one of the ancestral heritages consisting of a set of rituals. Kutau takes the for
Externí odkaz:
https://doaj.org/article/35bf9bae5d0a4346a1d0f0fc7c767652
Autor:
Alexandra Boehmke Amoruso, Roberto A. Boto, Eoin Elliot, Bart de Nijs, Ruben Esteban, Tamás Földes, Fernando Aguilar-Galindo, Edina Rosta, Javier Aizpurua, Jeremy J. Baumberg
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract Accessing the terahertz (THz) spectral domain through surface-enhanced Raman spectroscopy (SERS) is challenging and opens up the study of low-frequency molecular and electronic excitations. Compared to direct THz probing of heterogenous ense
Externí odkaz:
https://doaj.org/article/65a445467e034301b41a1f7acfbd1ca1
Publikováno v:
Археология евразийских степей, Iss 3, Pp 443-453 (2024)
The article presents the latest results of studies of the events of the Mongol campaign against the Kingdom of Hungary in the Carpathian basin in 1241–42. Compared to the wealth of written sources, archaeology could not provide any serious evidence
Externí odkaz:
https://doaj.org/article/58ba67b0b1fc40e6aeceb6c4be5be479
Autor:
Di Mino, Camilla, Seel, Andrew G., Clancy, Adam J., Sella, Andrea, Headen, Thomas F., Földes, Támas, Rosta, Edina, Skipper, Neal T.
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use neutron diff
Externí odkaz:
http://arxiv.org/abs/2212.10266