Stronger when wet: Water-resistant chitinous objects via zero-waste coordination with metal ions

Autor: Kompa, Akshayakumar, Fernandez, Javier G

Plastics have become integral to our society due to their durability and water stability, which is achieved through strong intermolecular interactions. However, these properties also make them persistent disruptors of ecological cycles, in contrast w

Externí odkaz: http://arxiv.org/abs/2410.10909

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

On discrete Routh reduction and structures on the reduced space

Autor: Caruso, Matías I., Fernández, Javier, Tori, Cora, Zuccalli, Marcela

In this paper we work, first, with forced discrete-time mechanical systems on the configuration space $Q$ and construct closed $2$-forms $\omega^+$ and $\omega^-$ on $Q \times Q$, that are symplectic if and only if the system is regular. For a specia

Externí odkaz: http://arxiv.org/abs/2403.05305

A Generalization of the Sugeno integral to aggregate Interval-valued data: an application to Brain Computer Interface and Social Network Analysis

Autor: Fumanal-Idocin, Javier, Takac, Zdenko, Horanska, Lubomira, Asmus, Thiago da Cruz, Vidaurre, Carmen, Dimuro, Graçaliz, Fernandez, Javier, Bustince, Humberto

Publikováno v: Fuzzy Sets and Systems 451 (2022): 320-341

Intervals are a popular way to represent the uncertainty related to data, in which we express the vagueness of each observation as the width of the interval. However, when using intervals for this purpose, we need to use the appropriate set of mathem

Externí odkaz: http://arxiv.org/abs/2312.17012

Inferring Power Grid Information with Power Line Communications: Review and Insights

Autor: Fernandez, Javier Hernandez, Jarouf, Abdulah, Omri, Aymen, Di Pietro, Roberto

High-frequency signals were widely studied in the last decade to identify grid and channel conditions in power lines. PLMs operating on the grid's physical layer are capable of transmitting such signals to infer information about the medium. When app

Externí odkaz: http://arxiv.org/abs/2308.10598