Rommie Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard Bryce, Giovanni Bussi, Paolo Carloni, David Case, Andrea Cavalli, Chie-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Cris Chipot, Lillian T. Chong, Preeti Choudhary, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, T. Daniel Crawford, Matteo Dal Peraro, Bert de Groot, Lucie Delemotte, Marco De Vivo, Jonathan Essex, Franca Fraternali, Jiali Gao, Josep Lluís Gelpí, Francesco Luigi Gervasio, Fernando Danilo Gonzalez-Nilo, Helmut Grubmüller, Marina Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head-Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, Shina Caroline Lynn Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kersten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun Lina Luo, Francisco Javier Luque, Charlotte I. Lynch, Alexander MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth Merz, Vicent Moliner, Adrian Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan O'Mara, Mary Jo Ondrechen, José N. Onuchic, Alexey Onufriev, Silvia Osuna, Anna R. Panchenko, Sergio Pantano, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropalo, Jean-Philip Piquemal, Adolfo Poma, Matej Praprotnik, Maria J. Ramos, Pengyu Ren, Nathalie Reuter, Adrian Roitberg, Edina Rosta, Carme Rovira, Benoit Roux, Ursula Röthlisberger, Karissa Y. Sanbonmatsu, Tamar Schlick, Alexey K. Shaytan, Carlos Simmerling, Jeremy C. Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, Julian Tirado-Rives, Inaki Tunón, Marc W. Van Der Kamp, David Van der Spoel, Sameer Velankar, Gregory A. Voth, Rebecca Wade, Ariel Warshel, Valerie Vaissier Welborn, Stacey Wetmore, Chung F. Wong, Lee-Wei Yang, Martin Zacharias, Modesto Orozco
{"title":"在生物分子模拟中贯彻 FAIR 原则的必要性","authors":"Rommie Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard Bryce, Giovanni Bussi, Paolo Carloni, David Case, Andrea Cavalli, Chie-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Cris Chipot, Lillian T. Chong, Preeti Choudhary, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, T. Daniel Crawford, Matteo Dal Peraro, Bert de Groot, Lucie Delemotte, Marco De Vivo, Jonathan Essex, Franca Fraternali, Jiali Gao, Josep Lluís Gelpí, Francesco Luigi Gervasio, Fernando Danilo Gonzalez-Nilo, Helmut Grubmüller, Marina Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head-Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, Shina Caroline Lynn Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kersten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun Lina Luo, Francisco Javier Luque, Charlotte I. Lynch, Alexander MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth Merz, Vicent Moliner, Adrian Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan O'Mara, Mary Jo Ondrechen, José N. Onuchic, Alexey Onufriev, Silvia Osuna, Anna R. Panchenko, Sergio Pantano, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropalo, Jean-Philip Piquemal, Adolfo Poma, Matej Praprotnik, Maria J. Ramos, Pengyu Ren, Nathalie Reuter, Adrian Roitberg, Edina Rosta, Carme Rovira, Benoit Roux, Ursula Röthlisberger, Karissa Y. Sanbonmatsu, Tamar Schlick, Alexey K. Shaytan, Carlos Simmerling, Jeremy C. Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, Julian Tirado-Rives, Inaki Tunón, Marc W. Van Der Kamp, David Van der Spoel, Sameer Velankar, Gregory A. Voth, Rebecca Wade, Ariel Warshel, Valerie Vaissier Welborn, Stacey Wetmore, Chung F. Wong, Lee-Wei Yang, Martin Zacharias, Modesto Orozco","doi":"arxiv-2407.16584","DOIUrl":null,"url":null,"abstract":"This letter illustrates the opinion of the molecular dynamics (MD) community\non the need to adopt a new FAIR paradigm for the use of molecular simulations.\nIt highlights the necessity of a collaborative effort to create, establish, and\nsustain a database that allows findability, accessibility, interoperability,\nand reusability of molecular dynamics simulation data. Such a development would\ndemocratize the field and significantly improve the impact of MD simulations on\nlife science research. This will transform our working paradigm, pushing the\nfield to a new frontier. We invite you to support our initiative at the MDDB\ncommunity (https://mddbr.eu/community/)","PeriodicalId":501022,"journal":{"name":"arXiv - QuanBio - Biomolecules","volume":"48 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The need to implement FAIR principles in biomolecular simulations\",\"authors\":\"Rommie Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard Bryce, Giovanni Bussi, Paolo Carloni, David Case, Andrea Cavalli, Chie-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Cris Chipot, Lillian T. Chong, Preeti Choudhary, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, T. Daniel Crawford, Matteo Dal Peraro, Bert de Groot, Lucie Delemotte, Marco De Vivo, Jonathan Essex, Franca Fraternali, Jiali Gao, Josep Lluís Gelpí, Francesco Luigi Gervasio, Fernando Danilo Gonzalez-Nilo, Helmut Grubmüller, Marina Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head-Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, Shina Caroline Lynn Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kersten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun Lina Luo, Francisco Javier Luque, Charlotte I. Lynch, Alexander MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth Merz, Vicent Moliner, Adrian Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan O'Mara, Mary Jo Ondrechen, José N. Onuchic, Alexey Onufriev, Silvia Osuna, Anna R. 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The need to implement FAIR principles in biomolecular simulations
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 database that allows findability, accessibility, interoperability,
and reusability of molecular dynamics simulation data. Such a development would
democratize the field and significantly improve the impact of MD simulations on
life science research. This will transform our working paradigm, pushing the
field to a new frontier. We invite you to support our initiative at the MDDB
community (https://mddbr.eu/community/)
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