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

Flux dependence of redshift distribution and clustering of LOFAR radio sources

Autor: Bhardwaj, Nitesh, Schwarz, Dominik J., Hale, Catherine L., Duncan, Kenneth J., Camera, Stefano, Heneka, Caroline S., Nakoneczny, Szymon J., Röttgering, Huub J. A., Siewert, Thilo M., Tiwari, Prabhakar, Zheng, Jinglan, Miley, George, Tasse, Cyril

In this work we study the flux density dependence of the redshift distribution of low-frequency radio sources observed in the LOFAR Two-metre Sky Survey (LoTSS) deep fields and apply it to estimate the clustering length of the large-scale structure o

Externí odkaz: http://arxiv.org/abs/2406.17924

The Heisenberg-RIXS instrument at the European XFEL

Autor: Schlappa, Justine, Ghiringhelli, Giacomo, Van Kuiken, Benjamin E., Teichmann, Martin, Miedema, Piter S., Delitz, Jan Torben, Gerasimova, Natalia, Molodtsov, Serguei, Adriano, Luigi, Baranasic, Bernard, Broers, Carsten, Carley, Robert, Gessler, Patrick, Ghodrati, Nahid, Hickin, David, Hoang, Le Phuong, Izquierdo, Manuel, Mercadier, Laurent, Mercurio, Giuseppe, Parchenko, Sergii, Stupar, Marijan, Yin, Zhong, Martinelli, Leonardo, Merzoni, Giacomo, Peng, Ying Ying, Reuss, Torben, Lalithambika, Sreeju Sreekantan Nair, Techert, Simone, Laarmann, Tim, Huotari, Simo, Schroeter, Christian, Langer, Burkhard, Giessel, Tatjana, Buechner, Robby, Buchheim, Jana, da Cruz, Vinicius Vaz, Eckert, Sebastian, Gwalt, Grzegorz, Liu, Chun-Yu, Siewert, Frank, Sohrt, Christian, Weniger, Christian, Pietzsch, Annette, Neppl, Stefan, Senf, Friedmar, Scherz, Andreas, Föhlisch, Alexander

Resonant Inelastic X-ray Scattering (RIXS) is an ideal X-ray spectroscopy method to push the combination of energy and time resolutions to the Fourier transform ultimate limit, because it is unaffected by the core-hole lifetime energy broadening. And

Externí odkaz: http://arxiv.org/abs/2403.08461

Combining genetic and single-cell expression data reveals cell types and novel candidate genes for orofacial clefting

Autor: Anna Siewert, Simone Hoeland, Elisabeth Mangold, Kerstin U. Ludwig

Publikováno v: Scientific Reports, Vol 14, Iss 1, Pp 1-10 (2024)

Abstract Non-syndromic cleft lip with/without cleft palate (nsCL/P) is one of the most common birth defects and has a multifactorial etiology. To date, over 45 loci harboring common risk variants have been identified. However, the effector genes at t

Externí odkaz: https://doaj.org/article/bea85db0716543f6b61fd3d3a9b82efe

Germany's nationwide travel experiment in 2022: public transport for 9 Euro per month -- First findings of an empirical study

Autor: Loder, Allister, Cantner, Fabienne, Adenaw, Lennart, Nachtigall, Nico, Ziegler, David, Gotzler, Felix, Siewert, Markus B., Wurster, Stefan, Goerg, Sebastian, Lienkamp, Markus, Bogenberger, Klaus

In spring 2022, the German federal government agreed on a set of policy measures that aimed at reducing households' financial burden resulting from a recent price increase, especially in energy and mobility. These included among others, a nationwide

Externí odkaz: http://arxiv.org/abs/2306.08297