Guiding Peptide Kinetics via Collective-Variable Tuning of Free-Energy Barriers. [PDF]
J Chem Theory ComputZhilkin A, Medaparambath M, Mendels D.
europepmc +1 more source
Advanced Engineering Materials, Volume 27, Issue 6, March 2025.The stability criteria affecting the formation of high‐entropy alloys, particularly focusing in supersaturated solid solutions produced by mechanical alloying, are analyzed. Criteria based on Hume–Rothery rules are distinguished from those derived from thermodynamic relations. The formers are generally applicable to mechanically alloyed samples.
Javier S. Blázquez +5 more
wiley +1 more source
Free-Energy Landscapes of HBV Hexamer Closure Reveal Key Structural Features of the Transition. [PDF]
J Chem Theory ComputFan Z +4 more
europepmc +1 more source
Laser Powder Bed Fusion of Alumina: Effects of Scanning Strategies on External and Internal Defects
Advanced Engineering Materials, EarlyView.This study investigates how scanning strategies affect pure alumina in laser powder bed fusion. Linear 45° scanning yields uniform surfaces but high porosity, while the island‐concentric strategy provides higher density with through‐holes favorable for infiltration. Findings highlight pathways toward optimizing defect‐free alumina parts.
Mohamed Abdelmoula +7 more
wiley +1 more source
Free energy perturbation-derived identification of natural compounds targeting Mycobacterium tuberculosis thymidylate kinase. [PDF]
Sci RepChikhale RV +3 more
europepmc +1 more source
A Workflow to Accelerate Microstructure‐Sensitive Fatigue Life Predictions
Advanced Engineering Materials, EarlyView.This study introduces a workflow to accelerate predictions of microstructure‐sensitive fatigue life. Results from frameworks with varying levels of simplification are benchmarked against published reference results. The analysis reveals a trade‐off between accuracy and model complexity, offering researchers a practical guide for selecting the optimal ...
Luca Loiodice +2 more
wiley +1 more source
Free energy perturbations in enzyme kinetic models reveal cryptic epistasis. [PDF]
PLoS Comput BiolBuda K, Tokuriki N.
europepmc +1 more source
A Compact Spin‐Coated Graphene UWB Antenna for Breast Tumor Detection
Advanced Engineering Materials, EarlyView.A compact, spin‐coated graphene ultra‐wideband patch antenna designed for breast tumor detection, capable of distinguishing between malignant and benign tumors. This innovative antenna can serve as an effective initial screening tool, particularly in resource‐limited settings such as rural areas, where access to advanced medical equipment like MRI and ...
Raja Rashidul Hasan +9 more
wiley +1 more source
Free-Energy Profiles of Confined Reactions: Influence of Confinement Type and Challenges for Metadynamics Methods. [PDF]
ACS Phys Chem AuErnst M, Hutter J.
europepmc +1 more source