AIMC Topic: Lipid Bilayers

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Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence.

The Journal of chemical physics
Membrane protein folding in the viscous microenvironment of a lipid bilayer is an inherently slow process that challenges experiments and computational efforts alike. The folding kinetics is moreover associated with topological modulations of the bio...

Improving the accuracy and convergence of drug permeation simulations via machine-learned collective variables.

The Journal of chemical physics
Understanding the permeation of biomolecules through cellular membranes is critical for many biotechnological applications, including targeted drug delivery, pathogen detection, and the development of new antibiotics. To this end, computer simulation...

Artificial neural networks for the inverse design of nanoparticles with preferential nano-bio behaviors.

The Journal of chemical physics
Safe and efficient use of ultrasmall nanoparticles (NPs) in biomedicine requires numerous independent conditions to be met, including colloidal stability, selectivity for proteins and membranes, binding specificity, and low affinity for plasma protei...