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pro vyhledávání: '"Shina, A."'
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
Autor:
Liang, Junjie, Tan, Shina
We derive the asymptotic expansions of the wave function of three particles having equal mass with finite-range interactions and infinite or zero two-dimensional scattering length colliding at zero energy and zero orbital angular momentum, from which
Externí odkaz:
http://arxiv.org/abs/2402.02202
Autor:
Zhang, Jiansen, Tan, Shina
We study the system of trapped two-component Fermi gases with zero-range interaction in two dimensions (2D) or one dimension (1D). We calculate the one-particle density matrices of these systems at small displacements, from which we show that the $N$
Externí odkaz:
http://arxiv.org/abs/2312.00325
Combinatorial enumeration of various RNA secondary structures and protein contact maps, is of great interest for both combinatorists and computational biologists. Enumeration of protein contact maps has considerable difficulties due to the significan
Externí odkaz:
http://arxiv.org/abs/2305.14170
Publikováno v:
AppliedMath, Vol 4, Iss 3, Pp 950-974 (2024)
Fractional differential operators are inherently non-local, so global methods, such as spectral methods, are well suited for handling these non-local operators. Long-time integration of differential models such as chaotic dynamical systems poses spec
Externí odkaz:
https://doaj.org/article/bdaa1135b33d4f508b81ca75c9ad35b1
Autor:
Marina Corbella, Joe Bravo, Andrey O. Demkiv, Ana Rita Calixto, Kitty Sompiyachoke, Celine Bergonzi, Alfie-Louise R. Brownless, Mikael H. Elias, Shina Caroline Lynn Kamerlin
Publikováno v:
JACS Au, Vol 4, Iss 9, Pp 3519-3536 (2024)
Externí odkaz:
https://doaj.org/article/fa4005343c2f4dc9ab8bb0acc449e9ac
Publikováno v:
ACS Omega, Vol 9, Iss 34, Pp 36434-36444 (2024)
Externí odkaz:
https://doaj.org/article/3bc2d76651544ecbbf5bb7621cc3e305
Autor:
Enrico Hupfeld, Sandra Schlee, Jan Philip Wurm, Chitra Rajendran, Dariia Yehorova, Eva Vos, Dinesh Ravindra Raju, Shina Caroline Lynn Kamerlin, Remco Sprangers, Reinhard Sterner
Publikováno v:
JACS Au, Vol 4, Iss 8, Pp 3258-3276 (2024)
Externí odkaz:
https://doaj.org/article/d93e4f16987b4d8c80cb7c4b1b0c6508
SHP‑1 Variants Broaden the Understanding of pH-Dependent Activities in Protein Tyrosine Phosphatases
Autor:
Ruidan Shen, Alfie-Louise R. Brownless, Nikolas Alansson, Marina Corbella, Shina C. L. Kamerlin, Alvan C. Hengge
Publikováno v:
JACS Au, Vol 4, Iss 8, Pp 2874-2885 (2024)
Externí odkaz:
https://doaj.org/article/78f9b9414a624d41bcd29aafe1589ed6
Publikováno v:
Open Physics, Vol 22, Iss 1, Pp 5002-19 (2024)
The complexity of thermal analysis in practical systems has emerged as a subject of interest in various fields of science and engineering. Extended surfaces, commonly called fins, are crucial cooling and heating mechanisms in many applications, such
Externí odkaz:
https://doaj.org/article/23964f83deaa4a9780320baf34d1efbf