The need to implement FAIR principles in biomolecular simulations

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

Exploring factors influencing time from dispatch to unit availability according to the transport decision in the pre-hospital setting: an exploratory study

Autor: Hassan Farhat, Ahmed Makhlouf, Padarath Gangaram, Kawther El Aifa, Mohamed Chaker Khenissi, Ian Howland, Cyrine Abid, Andre Jones, Ian Howard, Nicholas Castle, Loua Al Shaikh, Moncef Khadhraoui, Imed Gargouri, James Laughton, Guillaume Alinier

Publikováno v: BMC Emergency Medicine, Vol 24, Iss 1, Pp 1-13 (2024)

Abstract Background Efficient resource distribution is important. Despite extensive research on response timings within ambulance services, nuances of time from unit dispatch to becoming available still need to be explored. This study aimed to identi

Externí odkaz: https://doaj.org/article/561a2cde163a44ae8d463db990c051dc

Epidemiology of prehospital emergency calls according to patient transport decision in a middle eastern emergency care environment: Retrospective cohort‐based

Autor: Hassan Farhat, Guillaume Alinier, Kawther El Aifa, Ahmed Makhlouf, Padarath Gangaram, Ian Howland, Andre Jones, Cyrine Abid, Mohamed Chaker Khenissi, Ian Howard, Moncef Khadhraoui, Nicholas Castle, Loua Al Shaikh, James Laughton, Imed Gargouri

Publikováno v: Health Science Reports, Vol 7, Iss 4, Pp n/a-n/a (2024)

Abstract Background and Aim Though emergency medical services (EMS) respond to all types of emergency calls, they do not always result in the patient being transported to the hospital. This study aimed to explore the determinants influencing emergenc

Externí odkaz: https://doaj.org/article/c1dc23fa8844424c833cf3054bae03d3

Fast Barycentric-Based Evaluation Over Spectral/hp Elements

Autor: Laughton, Edward, Zala, Vidhi, Narayan, Akil, Kirby, Robert M., Moxey, David

Publikováno v: J Sci Comput 90, 78 (2022)

As the use of spectral/$hp$ element methods, and high-order finite element methods in general, continues to spread, community efforts to create efficient, optimized algorithms associated with fundamental high-order operations have grown. Core tasks s

Externí odkaz: http://arxiv.org/abs/2103.03594

Predictive modelling of transport decisions and resources optimisation in pre-hospital setting using machine learning techniques.

Autor: Hassan Farhat, Ahmed Makhlouf, Padarath Gangaram, Kawther El Aifa, Ian Howland, Fatma Babay Ep Rekik, Cyrine Abid, Mohamed Chaker Khenissi, Nicholas Castle, Loua Al-Shaikh, Moncef Khadhraoui, Imed Gargouri, James Laughton, Guillaume Alinier

Publikováno v: PLoS ONE, Vol 19, Iss 5, p e0301472 (2024)

BackgroundThe global evolution of pre-hospital care systems faces dynamic challenges, particularly in multinational settings. Machine learning (ML) techniques enable the exploration of deeply embedded data patterns for improved patient care and resou

Externí odkaz: https://doaj.org/article/96e3b58c9ab64e3d93ab3caf7d6397a2