3 papers
cond-mat.soft2026
Thermo-elastic properties of hydrated epoxy-graphene nanocomposites from ensemble-based molecular dynamics simulations
Maxime Vassaux, Werner A. Müller, James L. Suter +4
Epoxy-based materials are inherently hygroscopic, absorbing moisture from the environment, which can significantly alter their short and long-term performance. The presence of grap…
physics.chem-ph2026
On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction
Shunzhou Wan, Xibei Zhang, Xiao Xue +1
Despite continuing hype about the role of AI in drug discovery, no "AI-discovered drugs" have so far received regulatory approval. Here we assess one of the latest AI based tools i…
quant-ph2025
Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques
Thomas M. Bickley, Angus Mingare, Tim Weaving +10
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm desig…