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Lipidomic Profile Reconstruction of Therapeutic Membrane Targets Using Physics‐Based Optimization with Limited Activity Data

open access: yesAdvanced Science, EarlyView.
Using a minimal set of experimentally labeled antimicrobial and non‐antimicrobial peptides, we reconstruct the effective lipid composition of a pathogenic membrane ‐demonstrated at the example of bacterial membranes‐ through a physics‐based evolutionary molecular dynamics (Evo‐MD) approach. Optimization based on peptide insertion reveals broad‐spectrum
Maximilian Krebs, Herre Jelger Risselada
wiley   +1 more source

CoSP: Reconfigurable Metamaterial Inverse Design via Contrastive Pretrained Large Language Model

open access: yesAdvanced Science, EarlyView.
In this work, CoSP (contrastive multi‐state pretrain), an intelligent inverse design method for reconfigurable metamaterials based on a contrastive pretrained large language model, is proposed. Numerical experiments demonstrate that CoSP can design reconfigurable metamaterial structures for multi‐state, multi‐band optical responses, showing great ...
Shujie Yang   +4 more
wiley   +1 more source

Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials. [PDF]

open access: yesJ Chem Theory Comput
Allen AEA   +10 more
europepmc   +1 more source

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