29 citations · 33 across the 4 of their papers we have counts for
4 papers
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…
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…
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…
VECMAtk: A Scalable Verification, Validation and Uncertainty Quantification Toolkit for Scientific Simulations
D. Groen, H. Arabnejad, V. Jancauskas +23
We present the VECMA toolkit (VECMAtk), a flexible software environment for single and multiscale simulations that introduces directly applicable and reusable procedures for verifi…