Academic Articles & Research Papers

Atomic heat transfer in nanoscale contacts mediated by van der Waals interactions

Abstract Van der Waals-interfacial heat transfer is a key element in thermal problems in atomic-scale devices including quantum computing devices, solid-state batteries, and solar power generation devices. However, its characterization rema...

Transport Properties of Mie Fluids: Molecular Dynamics Simulations and Entropy Scaling.

Lipid-mediated gating of a miniature mechanosensitive MscS channel from Trypanosoma cruzi

Abstract The mechanosensitive channel of small conductance (MscS) from E. coli (EcMscS) has served as the prevailing model system for understanding mechanotransduction in ion channels. Trypanosoma cruzi, the protozoan parasite causing Chaga...

Bypassing the Kohn-Sham equations with machine learning

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy fun...

Identification of novel serotonin transporter (SERT) inhibitors via large-scale machine learning-based virtual screening and molecular dynamics simulations.

Designing novel linagliptin analogs through combined generative artificial intelligence, molecular docking, molecular dynamics simulation, and binding energy estimation for targeting fibroblast activation protein

Fibroblast activation protein (FAP) is a highly specific biomarker overexpressed in cancer-associated fibroblasts, making it a promising diagnostic target. Developing novel high-affinity molecular probes for FAP-targeted diagnostics remains...