Establishing a General Atomistic Model for the Stratum Corneum Lipid Matrix Based on Experimental Data for Skin Permeation Studies.

Understanding the permeation of drugs through the intercellular lipid matrix of the stratum corneum layer of skin is crucial for effective transdermal delivery. Molecular dynamics simulations can provide molecular insights into the permeation process. In this study, we developed a new atomistic model representing the multilamellar arrangement of lipids in the stratum corneum intercellular space for permeation studies.

Estimating protein-ligand interactions with geometric deep learning and mixture density models.

Understanding the interactions between a ligand and its molecular target is crucial in guiding the optimization of molecules for any drug design workflow. Multiple experimental and computational methods have been developed to better understand these intermolecular interactions. With the availability of a large number of structural datasets, there is a need for developing statistical frameworks that improve upon existing physicsbased solutions.

Investigating the interaction pattern of FDA approved compounds with GidB to understand their potential as antibiotics.

() drug resistance is a major challenge in eradicating its infection globally. is continuously evolving to overcome the anti-TB drug stress and retain its survival inside the host cells. This continuous evolution of can only be tackled by the continuous search for novel drug targets as well as developing new therapeutics.