The need to implement FAIR principles in biomolecular simulations

Rommie E Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C Biggin, Massimiliano Bonomi, Gregory R Bowman, Richard A Bryce, Giovanni Bussi, Paolo Carloni, David A Case, Andrea Cavalli, Chia-En A Chang, Thomas E Cheatham, Margaret S Cheung, Christophe Chipot, Lillian T Chong, Preeti ChoudharyG Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, T Daniel Crawford, Matteo Dal Peraro, Bert L de Groot, Lucie Delemotte, Marco De Vivo, Jonathan W Essex, Franca Fraternali, Jiali Gao, Josep Ll Gelpí, Francesco L Gervasio, Fernando D González-Nilo, Helmut Grubmüller, Marina G 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, William L Jorgensen, Shina C L Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kresten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun L Luo, F Javier Luque, Charlotte I Lynch, Alexander D MacKerell, Alessandra Magistrato, Siewert J Marrink, Hugh Martin, J Andrew McCammon, Kenneth Merz, Vicent Moliner, Adrian J Mulholland, Sohail Murad, Athi N Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan L O'Mara, Mary Jo Ondrechen, Jose N Onuchic, Alexey Onufriev, Sílvia Osuna, Giulia Palermo, Anna R Panchenko, Sergio Pantano, Carol Parish, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan R Perilla, B Montgomery Pettitt, Adriana Pietropaolo, Jean-Philip Piquemal, Adolfo B Poma, Matej Praprotnik, Maria J Ramos, Pengyu Ren, Nathalie Reuter, Adrian Roitberg, Edina Rosta, Carme Rovira, Benoit Roux, Ursula Rothlisberger, Karissa Y Sanbonmatsu, Tamar Schlick, Alexey K Shaytan, Carlos Simmerling, Jeremy C Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, D Peter Tieleman, Irina G Tikhonova, Julian Tirado-Rives, Iñaki Tuñón, Marc W van der Kamp, David van der Spoel, Sameer Velankar, Gregory A Voth, Rebecca Wade, Ariel Warshel, Valerie Vaissier Welborn, Stacey D Wetmore, Travis J Wheeler, Chung F Wong, Lee-Wei Yang, Martin Zacharias, Modesto Orozco

Research output: Contribution to journalComment/debatepeer-review

4 Citations (Scopus)

Abstract

Introduction:
Standard clinical parameters like tumor size, age, lymph node status, and molecular markers are used to predict progression risk and treatment response. However, exploring additional markers that reflect underlying biology could offer a more comprehensive understanding of the tumor microenvironment (TME). The TME influences tumor development, progression, disease severity, and survival, with tumor-associated bacteria posited to play significant roles. Studies on tumor-associated microbiota have focused on high bacterial-load sites such as the gut, oral cavity, and stomach, but interest is growing in non-gastrointestinal (GI) solid tumors, such as breast, lung, and pancreas. Microbe-based biomarkers, including Helicobacter pylori, human papillomavirus (HPV), and hepatitis B and C viruses, have proven valuable in predicting gastric, cervical, and renal cancers.

Areas covered:
Potential of prognostic and predictive bacterial biomarkers in non-GI solid tumors and the methodologies used.

Expert opinion:
Advances in techniques like 16S rRNA gene sequencing, qPCR, immunostaining, and in situ hybridization have enabled detailed analysis of difficult-to-culture microbes in solid tumors. However, to ensure reliable results, it is critical to standardize protocols, accurately align reads, address contamination, and maintain proper sample handling. This will pave the way for developing reliable bacterial markers that enhance prognosis, prediction, and personalized treatment planning.
Original languageEnglish
Pages (from-to)641–645
Number of pages5
JournalNature Methods
Volume22
Issue number4
Early online date02 Apr 2025
DOIs
Publication statusPublished - Apr 2025

Fingerprint

Dive into the research topics of 'The need to implement FAIR principles in biomolecular simulations'. Together they form a unique fingerprint.

Cite this