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

Mathematical model for preoperative identification of obstructed nasal subsites

Autor: M. Gamerra, E. Cantone, G. Sorrentino, R. De Luca, M.B. Russo, E. De Corso, F. Bossa, A. De Vivo, M. Iengo

Publikováno v: Acta Otorhinolaryngologica Italica, Vol 37, Iss 05, Pp 410-415 (2017)

La realizzazione di studi sperimentali per la valutazione dei flussi aerei nasali è particolarmente indaginosa, data la difficoltà di ottenere in vivo unaccurata misurazione degli stessi. Inoltre, sebbene la rinomanometria standard e la rinometria

Externí odkaz: https://doaj.org/article/2a719f227c004cdd9488969c3e0533ef

Analysis of Preliminary Design Requirements of a Heavy Lift Multirotor Drone for Agricultural Use

Autor: F. Sarghini, A. De Vivo

Publikováno v: Chemical Engineering Transactions, Vol 58 (2017)

Within the civil aviation cluster, the technological applications in agriculture represent a booming field consisting in acquisition of data through remote sensing and integration of sensor networks (crop status detection) or development of chemical

Externí odkaz: https://doaj.org/article/9e1d4614dc124313aaefa2f006ece768

Analysis of Heat and Momentum Transfer in Screw-Drive Heat Transfer Systems

Autor: F. Sarghini, A. De Vivo, F. Erdogdu

Publikováno v: Chemical Engineering Transactions, Vol 57 (2017)

Screw drive systems might be used in various thermal food processing operations where the food product within the liquid (e.g. water) is moved with rotational effect of screw. The externally given inertial force creates a mixing within the system, an

Externí odkaz: https://doaj.org/article/b8ac2470fa1540209391db4bd3fb5aeb

Can NMT Understand Me? Towards Perturbation-based Evaluation of NMT Models for Code Generation

Autor: Liguori, Pietro, Improta, Cristina, De Vivo, Simona, Natella, Roberto, Cukic, Bojan, Cotroneo, Domenico

Neural Machine Translation (NMT) has reached a level of maturity to be recognized as the premier method for the translation between different languages and aroused interest in different research areas, including software engineering. A key step to va

Externí odkaz: http://arxiv.org/abs/2203.15319