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

The G\=oMartini approach: Revisiting the concept of contact maps and the modelling of protein complexes

Autor: Cofas-Vargas, Luis F., Moreira, Rodrigo A., Poblete, Simón, Chwastyk, Mateusz, Poma, Adolfo B.

We present a review of a series of contact maps for the determination of native interactions in proteins and nucleic acids based on a distance-threshold. Such contact maps are mostly based on physical and chemical construction, and yet they are sensi

Externí odkaz: http://arxiv.org/abs/2311.08174

First records of three species of Lasiurus Gray, 1831 (Chiroptera, Vespertilionidae) in Bolivia

Autor: Luis H. Acosta S., José L. Poma-Urey, Kathrin Barboza-Marquez, Kathia Rivero, José Ochoa-G., Jorge Salazar-Bravo

Publikováno v: Check List, Vol 20, Iss 5, Pp 1054-1066 (2024)

Insectivorous bats of the family Vespertilionidae have been grouped into eight tribes, with Lasiurini showing an extensive distribution in South America. In Bolivia, three species of lasiurine bats have been reported: Lasiurus blossevillii (Lesson &

Externí odkaz: https://doaj.org/article/7ccc760a42bb4dda8d25872f303994c2

Informe sobre experiencias en el área de Reclutamiento y Selección de personal en una empresa privada

Autor: Poma Arana, Maricarmen

El presente informe tiene como objetivo evidenciar los logros de aprendizaje obtenidos durante las prácticas pre profesionales. Estos dan cuenta de las competencias adquiridas para el perfil profesional de psicología establecidas por la Facultad de

Externí odkaz: http://hdl.handle.net/20.500.12404/25050

Cox rings of blow-ups of multiprojective spaces

Autor: Bolognesi, Michele, Massarenti, Alex, Poma, Elena

Let $X^{1,n}_r$ be the blow-up of $\mathbb{P}^1\times\mathbb{P}^n$ in $r$ general points. We describe the Mori cone of $X^{1,n}_r$ for $r\leq n+2$ and for $r = n+3$ when $n\leq 4$. Furthermore, we prove that $X^{1,n}_{n+1}$ is log Fano and give an ex

Externí odkaz: http://arxiv.org/abs/2308.11283