Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations

Autor: Lagardère, Louis, Maurin, Lise, Adjoua, Olivier, Hage, Krystel El, Monmarché, Pierre, Piquemal, Jean-Philip, Hénin, Jérôme

Publikováno v: Journal of Chemical Theory and Computation 20 (2024) 4481-4498

We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics. Unbiased alchem

Externí odkaz: http://arxiv.org/abs/2307.08006

The Human Connectome Project of adolescent anxiety and depression dataset

Autor: N. A. Hubbard, C. C. C. Bauer, V. Siless, R. P. Auerbach, J. S. Elam, I. R. Frosch, A. Henin, S. G. Hofmann, M. R. Hodge, R. Jones, P. Lenzini, N. Lo, A. T. Park, D. A. Pizzagalli, F. Vaz-DeSouza, J. D. E. Gabrieli, S. Whitfield-Gabrieli, A. Yendiki, S. S. Ghosh

Publikováno v: Scientific Data, Vol 11, Iss 1, Pp 1-15 (2024)

Abstract This article describes primary data and resources available from the Boston Adolescent Neuroimaging of Depression and Anxiety (BANDA) study, a novel arm of the Human Connectome Project (HCP). Data were collected from 215 adolescents (14–17

Externí odkaz: https://doaj.org/article/4d82146951eb487395d21caf284e9bc0

Dimensions of experienced gender and prospective self-injurious thoughts and behaviors in preadolescent children: A national study

Autor: Hull, Sunday, Origlio, Julianne, Noyola, Nestor, Henin, Aude, Liu, Richard T.

Publikováno v: In Journal of Affective Disorders 15 January 2025 369:467-474

Enhanced sampling methods for molecular dynamics simulations

Autor: Hénin, Jérôme, Lelièvre, Tony, Shirts, Michael R., Valsson, Omar, Delemotte, Lucie

Publikováno v: Living J. Comput. Mol. Sci, 4(1), 1583 (2022)

Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation time. This r

Externí odkaz: http://arxiv.org/abs/2202.04164

Effect of adequacy of empirical antibiotic therapy for hospital-acquired bloodstream infections on intensive care unit patient prognosis: a causal inference approach using data from the Eurobact2 study

Autor: Tabah, Alexis, Lipman, Jeffrey, Pollock, Hamish, Ben Margetts, Udy, Andrew, Young, Meredith, Bhadange, Neeraj, Tyler, Steven, Ledtischke, Anne, Finnis, Mackenzie, Dwivedi, Jyotsna, Saxena, Manoj, Biradar, Vishwanath, Soar, Natalie, Sarode, Vineet, Brewster, David, Regli, Adrian, Weeda, Elizabeth, Ahmed, Samiul, Fourie, Cheryl, Laupland, Kevin, Ramanan, Mahesh, Walsham, James, Meyer, Jason, Litton, Edward, Maria Palermo, Anna, Yap, Timothy, Eroglu, Ege, George Attokaran, Antony, Jaramillo, C'havala, Nafees, Khalid Mk, Nafees, Khalid Mahmood Khan, Aqilah Haji Abd Rashid, Nurhikmahtul, Adi Muhamad Ibnu Walid, Haji, Mon, Tomas, Dhakshina Moorthi, P., Sudhirchandra, Shah, Sridharan, Dhadappa Damodar, Haibo, Qiu, Xie, Jianfeng, Jianfeng, Xie, Wei-Hua, Lu, Zhen, Wang, Qian, Chuanyun, Luo, Jili, Chen, Xiaomei, Wang, Hao, Zhao, Peng, Zhao, Juan, Wusi, Qiu, Mingmin, Chen, Xu, Lei, Yin, Chengfen, Wang, Ruilan, Wang, Jinfeng, Yin, Yongjie, Zhang, Min, Ye, Jilu, Hu, Chungfang, Zhou, Suming, Huang, Min, Yan, Jing, Wang, Yan, Qin, Bingyu, Ye, Ling, Weifeng, Xie, Peije, Li, Geng, Nan, Ling, Lowell, Hayashi, Yoshiro, Karumai, Toshiyuki, Yamasaki, Masaki, Hashimoto, Satoru, Hosokawa, Koji, Makino, Jun, Matsuyoshi, Takeo, Kuriyama, Akira, Shigemitsu, Hidenobu, Mishima, Yuka, Nagashima, Michio, Yoshida, Hideki, Fujitani, Shigeki, Omori, Koichiro, Rinka, Hiroshi, Saito, Hiroki, Atobe, Kaori, Kato, Hideaki, Takaki, Shunsuke, Sulaiman, Helmi, Shahnaz Hasan, M., Fadhil Hadi Jamaluddin, Muhamad, Pheng, Lee See, Visvalingam, Sheshendrasurian, Thing Liew, Mun, Ling Danny Wong, Siong, Khang Fong, Kean, Bt Abdul Rahman, Hamizah, Md Noor, Zuraini, Lee, Kok Tong, Hamid Azman, Abd., Zulfakar Mazlan, Mohd, Ali, Saedah, Hernandez, Aaron Mark, Abello, Anton, Jeon, Kyeongman, Lee, Sang-Min, Park, Sunghoon, Park, Seung Yong, Yoon Lim, Sung, Kwa, Andrea Lay Hoon, Yuan Goh, Qing, Ng, Shin Yi, An Lie, Sui, Junyang Goh, Ken, Yunkai Li, Andrew, Ong, Caroline Yu Ming, Yan Lim, Jia, Lishan Quah, Jessica, Ng, Kangqi, Xiang Long Ng, Louis, Yeh, Tony Yu-Chang, Chang Yeh, Yu, Chou, Nai-Kuan, Cia, Cong-Tat, Hu, Ting-Yu, Kuo, Li-Kuo, Ku, Shih-Chi, Wongsurakiat, Phunsup, Apichatbutr, Yutthana, Chiewroongroj, Supattra, Alsisi, Adel, Nadeem, Rashid, El Houfi, Ashraf, Elhadidy, Amr, Barsoum, Mina, Osman, Nermin, Mostafa, Tarek, Elbahnasawy, Mohamed, Saber, Ahmed, Aldhalia, Amer, Elmandouh, Omar, Elsayed, Ahmed, Elbadawy, Merihan A., Awad, Ahmed K., Hemead, Hanan M., Zand, Farid, Ouhadian, Maryam, Hamid Borsi, Seyed, Mehraban, Zahra, Kashipazha, Davood, Ahmadi, Fatemeh, Savaie, Mohsen, Soltani, Farhad, Rashidi, Mahboobeh, Baghbanian, Reza, Javaherforoosh, Fatemeh, Amiri, Fereshteh, Kiani, Arash, Amin Zargar, Mohammad, Mahmoodpoor, Ata, Aalinezhad, Fatemeh, Dabiri, Gholamreza, Sabetian, Golnar, Sarshad, Hakimeh, Masjedi, Mansoor, Tajvidi, Ramin, Nasirodin (S.M.N.) Tabatabaei, Dr Seyed Mohammad, Ahmed, Abdullah Khudhur, Singer, Pierre, Kagan, Ilya, Rigler, Merav, Belman, Daniel, Levin, Phillip, Harara, Belal, Diab, Adei, Abillama, Fayez, Abilama, Fayez, Ibrahim, Rebecca, Fares, Aya, Elhadi, Muhammed, Buimsaedah, Ahmad, Gamra, Marwa, Aqeelah, Ahmed, Ali Mohammed Ali, Almajdoub, Gaber Sadik Homaidan, Ahmed, Almiqlash, Bushray, Bilkhayr, Hala, Bouhuwaish, Ahmad, Sa Taher, Ahmed, Abdulwahed, Eman, Abousnina, Fathi A., Khaled Hdada, Aisha, Jobran, Rania, Ben Hasan, Hayat, Shaban Ben Hasan, Rabab, Khalid Abidi, Serghini, Issam, Seddiki, Rachid, Boukatta, Brahim, Kanjaa, Nabil, Mouhssine, Doumiri, Ahmed Wajdi, Maazouzi, Dendane, Tarek, Ali Zeggwagh, Amine, Housni, Brahim, Younes, Oujidi, Hachimi, Abdelhamid, Ghannam, A., Belkhadir, Z., Abu Jayyab, Mustafa, Aithssain, Ali, Lance, Marcus, Nissar, Shaikh, Sallam, Hend, Elrabi, Omar, Almekhlafi, Ghaleb A., Awad, Maher, Aljabbary, Ahmed, Karam Chaaban, Mohammad, Abu-Sayf, Natalia, Al-Jadaan, Mohammad, Bakr, Lubna, Mounir Bouaziz, Bouaziz, Mounir, Turki, Olfa, Sellami, Walid, Vidal, Gabriela, Centeno, Pablo, Morvillo, Natalia, Oscar Acevedo, José, Mabel Lopez, Patricia, Fernández, Rubén, Segura, Matías, Aparicio, Marta, Alonzo, Irene, Nuccetelli, Yanina, Montefiore, Pablo, Arias, Mario, Felipe Reyes, Luis, Ñamendys-Silva, Silvio A., Romero-Gonzalez, Juan P., Hermosillo, Mariana, Alejandro Castillo, Roberto, Nicolás Pantoja Leal, Jesús, Garcia Aguilar, Candy, Ocotlan Gonzalez Herrera, Mara, Vladimir Espinoza Villafuerte, Missael, Lomeli-Teran, Manuel, Dominguez-Cherit, Jose G., Davalos-Alvarez, Adrian, Sánchez-Hurtado, Luis, Tejeda-Huezo, Brigitte, Perez-Nieto, Orlando R., Deloya Tomas, Ernesto, De Bus, Liesbet, De Waele, Jan, Francois, Guy, Hollevoet, Isabelle, Denys, Wouter, Bourgeois, Marc, Vanderhaeghen, Sofie F.M., Mesland, Jean-Baptiste, Henin, Pierre, Haentjens, Lionel, Biston, Patrick, Noel, Cindérella, Layos, Nathalie, Misset, Benoît, De Schryver, Nicolas, Serck, Nicolas, Wittebole, Xavier, De Waele, Elisabeth, Opdenacker, Godelive, Kovacevic, Pedja, Zlojutro, Biljana, Ina, Filipovic-Grcic, Custovic, Aida, Filipovic-Grcic, Ina, Radonic, Radovan, Vujaklija Brajkovic, Ana, Persec, Jasminka, Sakan, Sanja, Nikolic, Mario, Lasic, Hrvoje, Leone, Marc, Timsit, Jean-François, Ruppe, Etienne, Ruckly, Stephane, Montravers, Philippe, Arbelot, Charlotte, Patrier, Juliette, Zappela, N., Montravers, P., Dulac, Thierry, Castanera, Jérémy, Auchabie, Johann, Le Meur, Anthony, Marchalot, A., Beuzelin, M., Massri, Alexandre, Guesdon, Charlotte, Escudier, Etienne, Mateu, Philippe, Rosman, Jérémy, Leroy, Olivier, Alfandari, Serge, Nica, Alexandru, Souweine, Bertrand, Coupez, Elisabeth, Duburcq, Thibault, Kipnis, Eric, Bortolotti, Perrine, Le Souhaitier, Mathieu, Mira, Jean-Paul, Garcon, Pierre, Duprey, Matthieu, Thyrault, Martial, Paulet, Rémi, Philippart, François, Tran, Marc, Bruel, Cédric, Weiss, Emmanuel, Janny, Sylvie, Foucrier, Arnaud, Perrigault, Pierre-François, Djanikian, Flora, Barbier, François, Gainnier, Marc, Bourenne, Jérémy, Louis, Guillaume, Smonig, Roland, Argaud, Laurent, Baudry, Thomas, Mekonted Dessap, Armand, Razazi, Keyvan, Kalfon, Pierre, Badre, Gaëtan, Larcher, Romaric, Lefrant, Jean-Yves, Roger, Claire, Sarton, Benjamine, Silva, Stein, Demeret, Sophie, Le Guennec, Loïc, Siami, Shidasp, Aparicio, Christelle, Voiriot, Guillaume, Fartoukh, Muriel, Dahyot-Fizelier, Claire, Imzi, Nadia, Klouche, Kada, Bracht, Hendrik, Hoheisen, Sandra, Bloos, Frank, Thomas-Rueddel, Daniel, Petros, Sirak, Pasieka, Bastian, Dubler, Simon, Schmidt, Karsten, Gottschalk, Antje, Wempe, Carola, Lepper, Philippe, Metz, Carlos, Viderman, Dmitriy, Umbetzhanov, Yerlan, Mugazov, Miras, Bazhykayeva, Yelena, Kaligozhin, Zhannur, Babashev, Baurzhan, Merenkov, Yevgeniy, Temirov, Talgat, Arvaniti, Kostoula, Smyrniotis, Dimitrios, Psallida, Vasiliki, Fildisis, Georgios, Soulountsi, Vasiliki, Kaimakamis, Evangelos, Iasonidou, Cristina, Papoti, Sofia, Renta, Foteini, Vasileiou, Maria, Romanou, Vasiliki, Koutsoukou, Vasiliki, Kristina Matei, Mariana, Moldovan, Leora, Karaiskos, Ilias, Paskalis, Harry, Marmanidou, Kyriaki, Papanikolaou, M., Kampolis, C., Oikonomou, Marina, Kogkopoulos, Evangelos, Nikolaou, Charikleia, Sakkalis, Anastasios, Chatzis, Marinos, Georgopoulou, Maria, Efthymiou, Anna, Chantziara, Vasiliki, Sakagianni, Aikaterini, Athanasa (Athanassa), Zoi (Zoe), Papageorgiou, Eirini, Ali, Fadi, Dimopoulos, Georges, Panagiota Almiroudi, Mariota, Malliotakis, Polychronis, Marouli, Diamantina, Theodorou, Vasiliki, Retselas, Ioannis, Kouroulas, Vasilios, Papathanakos, Georgios, Bassetti, Matteo, Giacobbe, Daniele, Montrucchio, Giorgia, Sales, Gabriele, De Pascale, Gennaro, Maria Montini, Luca, Carelli, Simone, Vargas, Joel, Di Gravio, Valentina, Roberto Giacobbe, Daniele, Gratarola, Angelo, Porcile, Elisa, Mirabella, Michele, Daroui, Ivan, Lodi, Giovanni, Zuccaro, Francesco, Grazia Schlevenin, Maria, Pelosi, Paolo, Battaglini, Denise, Cortegiani, Andrea, Ippolito, Mariachiara, Bellina, Davide, Di Guardo, Andrea, Pelagalli, Lorella, Covotta, Marco, Rocco, Monica, Fiorelli, Silvia, Cotoia, Antonella, Chiara Rizzo, Anna, Adam Mikstacki, Mikstacki, Adam, Tamowicz, Barbara, Kaptur Komorowska, Irmina, Szczesniak, Anna, Bojko, Jozef, Kotkowska, Anna, Walczak-Wieteska, Paulina, Wasowska, Dominika, Nowakowski, Tomasz, Broda, Hanna, Mariusz Peichota, Assoc, Pietraszek-Grzywaczewska, Iwona, Martin-Loeches, Ignacio, Bisanti, Alessandra, Paiva, José Artur, Póvoa, Pedro, Cartoze, Nuno, Pereira, Tiago, Guimarães, Nádia, Alves, Madalena, Josefina Pinheiro Marques, Ana, Rios Pinto, Ana, Krystopchuk, Andriy, Teresa, Ana, Manuel Pereira de Figueiredo, António, Botelho, Isabel, Duarte, Tiago, Costa, Vasco, Pedro Cunha, Rui, Molinos, Elena, Tito da Costa, Ledo, Sara, Queiró, Joana, Pascoalinho, Dulce, Nunes, Cristina, Pedro Moura, José, Pereira, Énio, Carvalho Mendes, António, Valeanu, Liana, Bubenek-Turconi, Serban, Marina Grintescu, Ioana, Cobilinschi, Cristian, Carmen Filipescu, Daniela, Elena Predoi, Cornelia, Tomescu, Dana, Popescu, Mihai, Marcu, Alexandra, Grigoras, Ioana, Lungu, Olguta, Gritsan, Alexey, Anderzhanova, Anastasia, Meleshkina, Yulia, Magomedov, Marat, Zubareva, Nadezhda, Tribulev, Maksim, Gaigolnik, Denis, Eremenko, Aleksandr, Vistovskaya, Natala, Chukina, Maria, Belskiy, Vladislav, Furman, Mikhail, Ferrer Rocca, Ricard, Martinez, Maria, Casares, Vanessa, Mellado Artigas, Ricard, Vera, Paula, Flores, Matias, Amador Amerigo, Joaquin, Gracia Arnillas, Maria Pilar, Munoz Bermudez, Rosana, Armestar, Fernando, Catalan, Beatriz, Roig, Regina, Raguer, Laura, Dolores Quesada, María, Diaz Santos, Emilio, Gomà, Gemma, Ubeda, Alejandro, Salgado, Maria, Forcelledo Espina, Lorena, Garcia Prieto, Emilio, Asensio, Mj, Rodriguez, M., Maseda, Dr Emilio, Suarez De La Rica, Alejandro, Ignacio Ayestaran, J., Novo, Mariana, Blasco-Navalpotro, Miguel Angel, Orejas Gallego, Alberto, Sjovall, Fredrik, Sjövall, Fredrik, Spahic, Dzana, Johan Svensson, Carl, Haney, Michael, Edin, Alicia, Åkerlund, Joyce, De Geer, Lina, Prazak, Josef, Buetti, Niccolò, Jakob, Stephan, Pagani, Jl, Abed-Maillard, S., Akova, Murat, Aslan, Abdullah Tarık, Aslan, Abdullah Tarik, Timuroglu, Arif, Kocagoz, Sesin, Kusoglu, Hulya, Mehtap, Selcuk, Ceyhun, Solakoğlu, Altintas, Dr. Neriman Defne, Talan, Leyla, Kayaaslan, Bircan, Kaya Kalem, Ayşe, Kurt, Dr. Ibrahim, Telli, Murat, Ozturk, Barcin, Erol, Çiğdem, Dindar Demiray, Emine Kubra, Çolak, Sait, Akbas, Türkay, Dr. Kursat Gundogan, Sari, Ali, Agalar, Canan, Çolak, Onur, Baykam, Nurcan (N), Akdogan, Ozlem (O), Yilmaz, Mesut, Tunay, Burcu, Cakmak, Rumeysa, Saltoglu, Nese, Karaali, Ridvan, Iftihar Koksal, Firdevs Aksoy, Eroglu, Ahmet, Tolga Saracoglu, Kemal, Bilir, Yeliz, Guzeldag, Seda, Ersoz, Gulden, Evik, Guliz, Sungurtekin, Hulya, Ozgen, Cansu, Erdoğan, Cem, Gürbüz, Yunus, Altin, Nilgün, Bayindir, Yasar, Ersoy, Yasemin, Goksu, Senay, Akyol, Ahmet, Dr, Kartal, Batirel, Ayse, Cagan Aktas, Sabahat, Morris, Andrew Conway, Conway Morris, Andrew, Routledge, Matthew, Ercole, Ari, Antcliffe, David, Rojo, Roceld, Tizard, Kate, Faulkner, Maria, Cowton, Amanda, Kent, Melanie, Raj, Ashok, Zormpa, Artemis, Tinaslanidis, George, Khade, Reena, Torlinski, Tomasz, Mulhi, Randeep, Goyal, Shraddha, Bajaj, Manan, Soltan, Marina, Yonan, Aimee, Dolan, Rachael, Johnson, Aimee, Macfie, Caroline, Lennard, James, Templeton, Maie, Sousa Arias, Sonia, Franke, Uwe, Hugill, Keith, Angell, Hollie, Benjamin J Parcell, Cobb, Katherine, Cole, Stephen, Smith, Tim, Graham, Clive, Cerman, Jaroslav, Keegan, Allison, Ritzema, Jenny, Sanderson, Amanda, Roshdy, Ashraf, Szakmany, Tamas, Baumer, Tom, Longbottom, Rebecca, Hall, Daniel, Tatham, Kate, Loftus, S., Husain, A., Black, E., Jhanji, S., Rao Baikady, R., Mcguigan, Peter, Mckee, Rachel, Kannan, Santhana, Antrolikar, Supriya, Marsden, Nicholas, Della Torre, Valentina, Banach, Dorota, Zaki, Ahmed, Jackson, Matthew, Chikungwa, Moses, Attwood, Ben, Patel, Jamie, Rebecca E Tilley, Humphreys, Sally K., Jean Renaud, Paul, Sokhan, Anton, Burma, Yaroslava, Sligl, Wendy, Baig, Nadia, McCoshen, Lorena, Kutsogiannis, Demetrios J., Thompson, Patricia, Hewer, Tayne, Rabbani, Raihan, Huq, Shihan Mahmud Redwanul, Hasan, Rajib, Motiul Islam, Mohammad, Gurjar, Mohan, Baronia, Arvind, Kothari, Nikhil, Sharma, Ankur, Karmakar, Saurabh, Sharma, Priya, Nimbolkar, Janardan, Samdani, Pratit, Vaidyanathan, R., Ahmedi Rubina, Noor, Jain, Nikhilesh, Pahuja, Madhumati, Singh, Ritu, Shekhar, Saurav, Syed, Nabeel Muzaffar, Ozair, Ahmad, Sarwar Siddiqui, Suhail, Bose, Payel, Datta, Avijatri, Rathod, Darshana, Patel, Mayur, MK, Renuka, Sailaja, K Baby, Dsilva, Carol, Chandran, Jagadish, Ghosh, Pralay, Mukherjee, Sudipta, Sheshala, Kaladhar, Chandra Misra, Krushna, Adekola, Oyebola O., Yusuf Yakubu, Saidu, Mgbosoro Ugwu, Euphemia, Olatosi, John (O), Desalu, Ibironke, Asiyanbi, Gabriel, Oladimeji, Motunrayo, Idowu, Olusola, Adeola, Fowotade, Mer, Mervyn, Mc Cree, Melanie, El Sanousi, Dr. Bashir, Adil Ali Karar, Ali, Saidahmed, Elfayadh, Hamid, Hytham K.S., Loiodice, Ambre, Bailly, Sébastien, Ruckly, Stéphane, Staiquly, Quentin

Publikováno v: In Clinical Microbiology and Infection December 2024 30(12):1559-1568