Advanced Engineering Materials, EarlyView.We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang +2 more
wiley +1 more source
Receptor-Selective Modulation of Cannabinoid Signaling by Cardamonin: Integrating Molecular Dynamics, Free Energy Calculations, and Behavioral Validation. [PDF]
ACS OmegaKhalid MH +7 more
europepmc +1 more source
Advanced Engineering Materials, EarlyView.A two‐dimensional multiscale finite element analysis framework was established for the first‐generation MoSiBTiC alloy, and the mechanical and fracture‐related parameters of the constituent phases were calibrated through experiments and simulations. The framework provides a basis for analyzing crack propagation behavior in its complex microstructure ...
Junfeng Du +4 more
wiley +1 more source
Absolute Binding Free Energy Calculations between the SARS-CoV-2 Main Protease and 130 Drug Leads Using Implicit Ligand Theory. [PDF]
J Chem Inf ModelNguyen HH, Xie B, Minh DDL.
europepmc +1 more source
The PRIMA Thesaurus for Materials Science and Engineering
Advanced Engineering Materials, EarlyView.The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa +8 more
wiley +1 more source
Free Energy Calculation Method Based on Enhanced Sampling of Diverse Protein Conformations Predicted by Artificial Intelligence. [PDF]
J Phys Chem LettAoki T, Harada R.
europepmc +1 more source
Microstructure Evolution of a VMnFeCoNi High‐Entropy Alloy After Synthesis, Swaging, and Annealing
Advanced Engineering Materials, EarlyView.The synthesis and processing (rotary swaging and annealing) of the novel VMnFeCoNi alloy is investigated, alongside the estimation of the grain size effect on hardness. Analysis of a wide grain size range of recrystallized microstructures (12–210 µm) reveals a low annealing twin density.
Aditya Srinivasan Tirunilai +6 more
wiley +1 more source
Score matching the descriptor density of states for model-agnostic free energy estimation. [PDF]
Nat CommunSwinburne TD, Lapointe C, Marinica MC.
europepmc +1 more source
Hydrogen‐Assisted Fracture of Iron‐Based Fe–Ni–Al Alloys
Advanced Engineering Materials, EarlyView.Principal relations and fracture mechanisms of single‐phase and precipitate‐strengthened Fe–Ni–Al alloys subjected to prior electrochemical hydrogen charging are identified. The mechanisms of hydrogen effect on strength and microhardness are discussed, including hydrogen‐induced increase in microhardness and the role of hydrogen in fracture behavior ...
Nataliya Yadzhak +3 more
wiley +1 more source
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site. [PDF]
J Chem Inf ModelAlencar Araripe D +6 more
europepmc +1 more source