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Journals

Erratum: "Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models" [J. Chem. Phys., 161, 094113 (2024)]

Author(s)
Harold Hatch, Christina Bergonzo, Marco Blanco, Guangcui N. Yuan, Sergei Grudinin, Mikael Lund, Joseph E. Curtis, Alexander Grishaev, Yun Liu, Vincent Shen
The authors initiate a correction to Hatch et al. [J. Chem. Phys., 161, 094113 (2024)]. If the particles are of the same type, particle swap symmetry was...

From Intermolecular Poses to Thermodynamics Using Subdivided Spheres

Author(s)
Isabel Vinterbladh, Jordan Bye, Robin Curtis, Harold Hatch, Sergei Grudinin, Mikael Lund
Computing molecular thermodynamic properties is instrumental in multiple scientific disciplines, such as statistical physics, N-body simulations, and molecular...

130-nm CMOS-Integrated Superparamagnetic Tunnel Junction-Based p-bit

Author(s)
Nuno Cacoilo, Juyoung Yoon, Advait Madhavan, Jabez McClelland, Shun Kanai, Shunsuke Fukami, William Borders
Probabilistic computers offer promising solutions for computationally hard problems in domains such as combinatorial optimization and machine learning. A key...

Procedural Rigor and Reproducibility in NMR Metabolomics: Community Practices and Challenges

Author(s)
Tracey Johnston, Leo Cheng, Anastasios Theodorou, Marie Phelan, Goncalo J Gouveia, Robert Powers, Panteleimon Takis, Fabio Casu, Robert Brua, Gagandeep Kaur, Wimal Pathmasiri, Teklab Gebregiworgis, Valerie Copie
Nuclear magnetic resonance (NMR) spectroscopy is a fundamental tool of metabolomics, valued for its reproducibility, quantitative accuracy, and broad...

Development, characterization, and inter-laboratory validation of methylated human cell free DNA candidate reference materials

Author(s)
Zhiyong He, Hua-Jun He, Kenneth Cole, Yves Konigshofer, Russell Garlick, Jayanthi Ramprakash, Matthew Young, Eric Hall, Adam Corner, Michelle Clarissa, Jocelyn Wright, Victoria Cannon, Ming Yu, William Grady, Cecilia Yeung, Zachary Heimer, Zhili Wang, ShiPing Zou, Shidong Jia, Fang Liu, Giancarlo Bonora, Karol Bomsztyk, Daniel Mar
Aberrant DNA methylation biomarkers have demonstrated potential for early cancer detection, multicancer detection, and determining the tissue of origin. Due to...
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